| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)[C@H]2c3c([nH]c(=O)s3)S[C@@H]4[C@@H]2[C@H]5C[C@@H]4[C@@H]6[C@@H]5C(=O)N(C6=O)[C@@H](C)C(=O)[O-] |
| Molar mass | 526.14704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05018 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.552989 |
| InChI | InChI=1/C26H28N3O5S2/c1-4-28(5-2)13-8-6-12(7-9-13)16-17-14-10-15(20(17)35-22-21(16)36-26(34)27-22)19-18(14)23(30)29(24(19)31)11(3)25(32)33/h6-9,11,14-20H,4-5,10H2,1-3H3,(H,27,34)/t11-,14+,15+,16+,17+,18+,19+,20-/m0/s1/f/h27H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2333.028929 |
| Input SMILES | CCN(c1ccc(cc1)[C@@H]1[C@@H]2[C@@H](Sc3c1sc(=O)[nH]3)[C@@H]1C[C@H]2[C@@H]2[C@@H]1C(=O)N(C2=O)[C@H](C(=O)[O-])C)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H28N3O5S2/c1-4-28(5-2)13-8-6-12(7-9-13)16-17-14-10-15(20(17)35-22-21(16)36-26(34)27-22)19-18(14)23(30)29(24(19)31)11(3)25(32)33/h6-9,11,14-20H,4-5,10H2,1-3H3,(H,27,34)/t11-,14+,15+,16+,17+,18+,19+,20-/m0/s1 |
| Total Energy | -2332.998345 |
| Entropy | 3.231159D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2332.997401 |
| Standard InChI Key | InChIKey=OJLXSBRLABNCNV-MXNISGEDSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C@H]3[C@H]4C[C@@H]([C@@H]3SC5=C2SC(=O)N5)[C@@H]6[C@@H]4C(=O)N([C@@H](C)[C]([O])[O])C6=O |
| SMILES | CCN([C]1[CH][CH][C]([CH][CH]1)[C@@H]1[C@@H]2[C@@H](Sc3c1sc(=O)[nH]3)[C@@H]1C[C@H]2[C@@H]2[C@@H]1C(=O)N(C2=O)[C@H]([C]([O])[O])C)CC |
| Gibbs energy | -2333.093738 |
| Thermal correction to Energy | 0.583573 |
| Thermal correction to Enthalpy | 0.584517 |
| Thermal correction to Gibbs energy | 0.48818 |
