| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OC)C)[O-])C(=O)c4ccc(cc4)OC(C)C |
| Molar mass | 505.14333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06486 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.508305 |
| InChI | InChI=1/C27H25N2O6S/c1-14(2)35-19-12-10-18(11-13-19)22(30)20-21(17-8-6-15(3)7-9-17)29(25(32)23(20)31)27-28-16(4)24(36-27)26(33)34-5/h6-14,21H,1-5H3/t21-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1992.134029 |
| Input SMILES | COC(=O)c1sc(nc1C)N1C(=O)C(=C([C@H]1c1ccc(cc1)C)C(=O)c1ccc(cc1)OC(C)C)[O-] |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25N2O6S/c1-14(2)35-19-12-10-18(11-13-19)22(30)20-21(17-8-6-15(3)7-9-17)29(25(32)23(20)31)27-28-16(4)24(36-27)26(33)34-5/h6-14,21H,1-5H3/t21-/m1/s1 |
| Total Energy | -1992.101102 |
| Entropy | 3.496093D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1992.100158 |
| Standard InChI Key | InChIKey=KPMIVMLFLHLMJP-OAQYLSRUSA-N |
| Final Isomeric SMILES | COC(=O)[C]1S[C]([N][C]1C)N2[C@H]([C]3[CH][CH][C](C)[CH][CH]3)[C](C(=O)[C]4[CH][CH][C]([CH][CH]4)OC(C)C)C(=O)C2=O |
| SMILES | COC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)OC(C)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C)=O)C |
| Gibbs energy | -1992.204394 |
| Thermal correction to Energy | 0.541232 |
| Thermal correction to Enthalpy | 0.542176 |
| Thermal correction to Gibbs energy | 0.43794 |
