| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)c3ccc(cc3)N(CC)CC |
| Molar mass | 512.22192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.29044 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.621099 |
| InChI | InChI=1/C27H34N3O5S/c1-6-9-18-30-24(19-10-14-21(15-11-19)29(7-2)8-3)23(26(32)27(30)33)25(31)20-12-16-22(17-13-20)36(34,35)28(4)5/h10-17,24H,6-9,18H2,1-5H3/t24-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1976.74536 |
| Input SMILES | CCCCN1C(=O)C(=C([C@H]1c1ccc(cc1)N(CC)CC)C(=O)c1ccc(cc1)S(=O)(=O)N(C)C)[O-] |
| Number of orbitals | 612 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H34N3O5S/c1-6-9-18-30-24(19-10-14-21(15-11-19)29(7-2)8-3)23(26(32)27(30)33)25(31)20-12-16-22(17-13-20)36(34,35)28(4)5/h10-17,24H,6-9,18H2,1-5H3/t24-/m1/s1 |
| Total Energy | -1976.710506 |
| Entropy | 3.597921D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1976.709562 |
| Standard InChI Key | InChIKey=JDMZFQZZOGRSBA-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)N(CC)CC)[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)N(C)C)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)[S@@]([O])(=O)N(C)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)N(CC)CC)=O |
| Gibbs energy | -1976.816834 |
| Thermal correction to Energy | 0.655953 |
| Thermal correction to Enthalpy | 0.656897 |
| Thermal correction to Gibbs energy | 0.549624 |
