| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccco4)c5ccc(cc5)Cl |
| Molar mass | 463.05193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.57996 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.376641 |
| InChI | InChI=1/C24H16ClN2O4S/c1-2-13-5-10-16-18(12-13)32-24(26-16)27-20(14-6-8-15(25)9-7-14)19(22(29)23(27)30)21(28)17-4-3-11-31-17/h3-12,20H,2H2,1H3/t20-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2183.163195 |
| Input SMILES | CCc1ccc2c(c1)sc(n2)N1[C@@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccco1 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C24H16ClN2O4S/c1-2-13-5-10-16-18(12-13)32-24(26-16)27-20(14-6-8-15(25)9-7-14)19(22(29)23(27)30)21(28)17-4-3-11-31-17/h3-12,20H,2H2,1H3/t20-/m0/s1 |
| Total Energy | -2183.137753 |
| Entropy | 2.885427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2183.136808 |
| Standard InChI Key | InChIKey=YZCOARVQHNHYQT-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C](C(=O)C3=O)C(=O)c5occc5 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)N1C(=O)[C]([C]([C](=O)C2=[CH][CH]=CO2)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)=O |
| Gibbs energy | -2183.222837 |
| Thermal correction to Energy | 0.402084 |
| Thermal correction to Enthalpy | 0.403028 |
| Thermal correction to Gibbs energy | 0.317 |
