| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)CN2C(=O)/C(=C\c3ccc(o3)c4ccc(cc4C)C(=O)[O-])/SC2=O |
| Molar mass | 505.10695 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28716 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.463452 |
| InChI | InChI=1/C26H21N2O7S/c1-3-34-18-7-5-17(6-8-18)27-23(29)14-28-24(30)22(36-26(28)33)13-19-9-11-21(35-19)20-10-4-16(25(31)32)12-15(20)2/h4-13H,3,14H2,1-2H3,(H,27,29)/f/h27H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2026.867754 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)CN1C(=O)S/C(=C/c2ccc(o2)c2ccc(cc2C)C(=O)[O-])/C1=O |
| Number of orbitals | 586 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C26H21N2O7S/c1-3-34-18-7-5-17(6-8-18)27-23(29)14-28-24(30)22(36-26(28)33)13-19-9-11-21(35-19)20-10-4-16(25(31)32)12-15(20)2/h4-13H,3,14H2,1-2H3,(H,27,29) |
| Total Energy | -2026.837289 |
| Entropy | 3.250545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2026.836345 |
| Standard InChI Key | InChIKey=SDYOKVZOSVDTPR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)CN2C(=O)SC(=Cc3oc(cc3)[C]4[CH][CH][C]([CH][C]4C)C([O])=O)C2=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)CN1C(=O)S/C(=[CH][C]2=[CH][CH]=C(O2)[C]2[CH][CH][C]([CH][C]2C)[C]([O])=O)/C1=O |
| Gibbs energy | -2026.93326 |
| Thermal correction to Energy | 0.493916 |
| Thermal correction to Enthalpy | 0.494861 |
| Thermal correction to Gibbs energy | 0.397945 |
