| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@H]2C(=C(C(=O)N2c3nc(c(s3)C(=O)OC)C)[O-])C(=O)c4cc(ccc4C)C |
| Molar mass | 505.14333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.09207 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.50775 |
| InChI | InChI=1/C27H25N2O6S/c1-6-35-18-11-9-17(10-12-18)21-20(22(30)19-13-14(2)7-8-15(19)3)23(31)25(32)29(21)27-28-16(4)24(36-27)26(33)34-5/h7-13,21H,6H2,1-5H3/t21-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1992.13208 |
| Input SMILES | CCOc1ccc(cc1)[C@@H]1N(c2sc(c(n2)C)C(=O)OC)C(=O)C(=C1C(=O)c1cc(C)ccc1C)[O-] |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25N2O6S/c1-6-35-18-11-9-17(10-12-18)21-20(22(30)19-13-14(2)7-8-15(19)3)23(31)25(32)29(21)27-28-16(4)24(36-27)26(33)34-5/h7-13,21H,6H2,1-5H3/t21-/m0/s1 |
| Total Energy | -1992.098681 |
| Entropy | 3.517055D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1992.097737 |
| Standard InChI Key | InChIKey=GXFQWHYPFIYTOR-NRFANRHFSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)[C]3[CH][C](C)[CH][CH][C]3C)C(=O)C(=O)N2[C]4[N][C](C)[C](S4)C(=O)OC |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N([C]2S[C]([C]([N]2)C)C(=O)OC)C(=O)[C]([C]1[C](=O)[C]1[CH][C]([CH][CH][C]1C)C)=O |
| Gibbs energy | -1992.202598 |
| Thermal correction to Energy | 0.541149 |
| Thermal correction to Enthalpy | 0.542093 |
| Thermal correction to Gibbs energy | 0.437232 |
