| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)/C=C/c3ccccc3)c4cccc(c4)Cl)C(=O)OCC=C |
| Molar mass | 519.07815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.962 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.445484 |
| InChI | InChI=1/C27H20ClN2O5S/c1-3-14-35-26(34)24-16(2)29-27(36-24)30-22(18-10-7-11-19(28)15-18)21(23(32)25(30)33)20(31)13-12-17-8-5-4-6-9-17/h3-13,15,22H,1,14H2,2H3/b13-12+/t22-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2373.874626 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2cccc(c2)Cl)C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C27H20ClN2O5S/c1-3-14-35-26(34)24-16(2)29-27(36-24)30-22(18-10-7-11-19(28)15-18)21(23(32)25(30)33)20(31)13-12-17-8-5-4-6-9-17/h3-13,15,22H,1,14H2,2H3/b13-12+/t22-/m0/s1 |
| Total Energy | -2373.843246 |
| Entropy | 3.430186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.842302 |
| Standard InChI Key | InChIKey=AIFYNBMIGWQACP-GNNUASRNSA-N |
| Final Isomeric SMILES | C[C]1[N][C](S[C]1C(=O)OCC=C)N2[C@@H]([C]3[CH][CH][CH][C](Cl)[CH]3)[C](C(=O)\C=C\[C]4[CH][CH][CH][CH][CH]4)C(=O)C2=O |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1[C@@H]([C]2[CH][CH][CH][C]([CH]2)Cl)[C]([C](=O)C1=O)[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2373.944573 |
| Thermal correction to Energy | 0.476863 |
| Thermal correction to Enthalpy | 0.477807 |
| Thermal correction to Gibbs energy | 0.375537 |
