| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[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)CCCC(=O)[O-] |
| Molar mass | 483.10484 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69969 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.473784 |
| InChI | InChI=1/C24H23N2O5S2/c1-10-5-2-3-6-11(10)15-16-12-9-13(19(16)32-21-20(15)33-24(31)25-21)18-17(12)22(29)26(23(18)30)8-4-7-14(27)28/h2-3,5-6,12-13,15-19H,4,7-9H2,1H3,(H,25,31)/t12-,13-,15-,16+,17-,18-,19+/m1/s1/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2200.012975 |
| Input SMILES | [O-]C(=O)CCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H]1Sc1c([C@@H]2c2ccccc2C)sc(=O)[nH]1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H23N2O5S2/c1-10-5-2-3-6-11(10)15-16-12-9-13(19(16)32-21-20(15)33-24(31)25-21)18-17(12)22(29)26(23(18)30)8-4-7-14(27)28/h2-3,5-6,12-13,15-19H,4,7-9H2,1H3,(H,25,31)/t12-,13-,15-,16+,17-,18-,19+/m1/s1 |
| Total Energy | -2199.985998 |
| Entropy | 3.002348D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2199.985054 |
| Standard InChI Key | InChIKey=GEAYQCSJOBZSAV-CPQKYZKSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]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(CCC[C]([O])[O])C6=O |
| SMILES | O=C1N(CCC[C]([O])[O])C(=O)[C@H]2[C@H]1[C@@H]1C[C@H]2[C@H]2[C@@H]1[C@H](c1c(S2)[nH]c(=O)s1)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -2200.074569 |
| Thermal correction to Energy | 0.500761 |
| Thermal correction to Enthalpy | 0.501705 |
| Thermal correction to Gibbs energy | 0.412189 |
