| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4cccc(c4)OC)c5cccc(c5)O |
| Molar mass | 501.11203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64228 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.463445 |
| InChI | InChI=1/C27H21N2O6S/c1-3-35-19-10-11-20-21(14-19)36-27(28-20)29-23(15-6-4-8-17(30)12-15)22(25(32)26(29)33)24(31)16-7-5-9-18(13-16)34-2/h4-14,23,30H,3H2,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1989.824801 |
| Input SMILES | CCOc1ccc2c(c1)sc(n2)N1[C@H](c2cccc(c2)O)C(=C(C1=O)[O-])C(=O)c1cccc(c1)OC |
| Number of orbitals | 586 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N2O6S/c1-3-35-19-10-11-20-21(14-19)36-27(28-20)29-23(15-6-4-8-17(30)12-15)22(25(32)26(29)33)24(31)16-7-5-9-18(13-16)34-2/h4-14,23,30H,3H2,1-2H3/t23-/m1/s1 |
| Total Energy | -1989.794992 |
| Entropy | 3.221231D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.794048 |
| Standard InChI Key | InChIKey=NBHFFJUULMSTJW-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@H]([C]4[CH][CH][CH][C](O)[CH]4)[C](C(=O)[C]5[CH][CH][CH][C]([CH]5)OC)C(=O)C3=O |
| SMILES | CCO[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1[C@H]([C]2[CH][CH][CH][C]([CH]2)O)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][CH][C]([CH]1)OC |
| Gibbs energy | -1989.890089 |
| Thermal correction to Energy | 0.493254 |
| Thermal correction to Enthalpy | 0.494198 |
| Thermal correction to Gibbs energy | 0.398157 |
