| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CCSC)C(=O)OC)c4ccc(cc4)N(C)C |
| Molar mass | 510.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8978 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.602698 |
| InChI | InChI=1/C27H32N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23H,13-14,28H2,1-5H3/t21-,22+,23+,27-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.459841 |
| Input SMILES | CSCC[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C(=O)C)c1ccc(cc1)N(C)C)C(=O)OC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N3O5S/c1-16(31)18-7-6-8-20(15-18)30-24(32)21-22(25(30)33)27(13-14-36-5,26(34)35-4)28-23(21)17-9-11-19(12-10-17)29(2)3/h6-12,15,21-23H,13-14,28H2,1-5H3/t21-,22+,23+,27-/m0/s1 |
| Total Energy | -1975.425257 |
| Entropy | 3.712527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.424313 |
| Standard InChI Key | InChIKey=RGVWVBFLTOMYDF-MTPWMDRRSA-N |
| Final Isomeric SMILES | COC(=O)[C@@]1(CCSC)[NH2][C@H]([C]2[CH][CH][C]([CH][CH]2)N(C)C)[C@@H]3[C@@H]1C(=O)N([C]4[CH][CH][CH][C]([CH]4)C(C)=O)C3=O |
| SMILES | CSCC[C@@]1([NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][C]([CH]1)C(=O)C)[C]1[CH][CH][C]([CH][CH]1)N(C)C)C(=O)OC |
| Gibbs energy | -1975.535002 |
| Thermal correction to Energy | 0.637282 |
| Thermal correction to Enthalpy | 0.638226 |
| Thermal correction to Gibbs energy | 0.527536 |
