| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1cccc(c1)OC[C@H](C[NH+](Cc2ccc(cc2)N(C)C)[C@@H]3CCS(=O)(=O)C3)O |
| Molar mass | 461.21102 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78515 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.59359 |
| InChI | InChI=1/C24H33N2O5S/c1-18(27)20-5-4-6-24(13-20)31-16-23(28)15-26(22-11-12-32(29,30)17-22)14-19-7-9-21(10-8-19)25(2)3/h4-10,13,22-23,26,28H,11-12,14-17H2,1-3H3/t22-,23+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1807.872026 |
| Input SMILES | O[C@@H](C[NH+]([C@@H]1CCS(=O)(=O)C1)Cc1ccc(cc1)N(C)C)COc1cccc(c1)C(=O)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H33N2O5S/c1-18(27)20-5-4-6-24(13-20)31-16-23(28)15-26(22-11-12-32(29,30)17-22)14-19-7-9-21(10-8-19)25(2)3/h4-10,13,22-23,26,28H,11-12,14-17H2,1-3H3/t22-,23+/m1/s1 |
| Total Energy | -1807.841616 |
| Entropy | 3.352876D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1807.840672 |
| Standard InChI Key | InChIKey=QNKAUFHIVGQTIO-PKTZIBPZSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)C[NH](C[C@H](O)CO[C]2[CH][CH][CH][C]([CH]2)C(C)=O)[C@@H]3CC[S](=O)(=O)C3 |
| SMILES | O[C@@H](C[NH]([C@@H]1CCS(=O)(=O)C1)C[C]1[CH][CH][C]([CH][CH]1)N(C)C)CO[C]1[CH][CH][CH][C]([CH]1)C(=O)C |
| Gibbs energy | -1807.940638 |
| Thermal correction to Energy | 0.624 |
| Thermal correction to Enthalpy | 0.624945 |
| Thermal correction to Gibbs energy | 0.524978 |
