| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@@H](C(=C(C2=O)[O-])C(=O)/C=C/c3ccccc3)c4ccc(cc4)C(=O)OC)C(=O)C |
| Molar mass | 501.11203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.96771 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.460862 |
| InChI | InChI=1/C27H21N2O6S/c1-15-24(16(2)30)36-27(28-15)29-22(18-10-12-19(13-11-18)26(34)35-3)21(23(32)25(29)33)20(31)14-9-17-7-5-4-6-8-17/h4-14,22H,1-3H3/b14-9+/t22-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1989.871055 |
| Input SMILES | COC(=O)c1ccc(cc1)[C@@H]1C(=C(C(=O)N1c1sc(c(n1)C)C(=O)C)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N2O6S/c1-15-24(16(2)30)36-27(28-15)29-22(18-10-12-19(13-11-18)26(34)35-3)21(23(32)25(29)33)20(31)14-9-17-7-5-4-6-8-17/h4-14,22H,1-3H3/b14-9+/t22-/m1/s1 |
| Total Energy | -1989.83963 |
| Entropy | 3.370149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1989.838686 |
| Standard InChI Key | InChIKey=MATYBYAMIOMPNS-UBLKFNIESA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2[C]4[N][C](C)[C](S4)C(C)=O |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]1[C]([C](=O)/C=C/[C]2[CH][CH][CH][CH][CH]2)[C](=O)C(=O)N1[C]1S[C]([C]([N]1)C)C(=O)C |
| Gibbs energy | -1989.939167 |
| Thermal correction to Energy | 0.492286 |
| Thermal correction to Enthalpy | 0.493231 |
| Thermal correction to Gibbs energy | 0.392749 |
