| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1CCCN(C1)C(=O)c2ccc(cc2)Cn3c(=O)c4ccc(cc4nc3[S-])C(=O)OC |
| Molar mass | 508.15423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.74023 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.530327 |
| InChI | InChI=1/C26H27N3O6S/c1-3-35-25(33)19-5-4-12-28(15-19)22(30)17-8-6-16(7-9-17)14-29-23(31)20-11-10-18(24(32)34-2)13-21(20)27-26(29)36/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,27,36)/t19-/m1/s1/f/h36H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2009.379454 |
| Input SMILES | CCOC(=O)[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)Cn1c([S-])nc2c(c1=O)ccc(c2)C(=O)OC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H27N3O6S/c1-3-35-25(33)19-5-4-12-28(15-19)22(30)17-8-6-16(7-9-17)14-29-23(31)20-11-10-18(24(32)34-2)13-21(20)27-26(29)36/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,27,36)/t19-/m1/s1 |
| Total Energy | -2009.348578 |
| Entropy | 3.372631D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.347634 |
| Standard InChI Key | InChIKey=YQUXSQSHLVNOFZ-LJQANCHMSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCCN(C1)C(=O)[C]2[CH][CH][C]([CH][CH]2)CN3[C](S)[N][C]4[CH][C]([CH][CH][C]4C3=O)C(=O)OC |
| SMILES | CCOC(=O)[C@@H]1CCCN(C1)C(=O)[C]1[CH][CH][C]([CH][CH]1)CN1[C](S)[N][C]2[C]([CH][CH][C]([CH]2)C(=O)OC)C1=O |
| Gibbs energy | -2009.448189 |
| Thermal correction to Energy | 0.561203 |
| Thermal correction to Enthalpy | 0.562147 |
| Thermal correction to Gibbs energy | 0.461592 |
