| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)n1c(c(c(c(c1=O)C#N)C)C(=O)CCCN2C(=O)/C(=C/c3ccc(cc3)OC)/SC2=S)[O-] |
| Molar mass | 524.13139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.14456 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.519927 |
| InChI | InChI=1/C26H26N3O5S2/c1-5-15(2)29-23(31)19(14-27)16(3)22(25(29)33)20(30)7-6-12-28-24(32)21(36-26(28)35)13-17-8-10-18(34-4)11-9-17/h8-11,13,15H,5-7,12H2,1-4H3/b21-13-/t15-/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2331.984957 |
| Input SMILES | CC[C@@H](n1c([O-])c(C(=O)CCCN2C(=S)S/C(=C\c3ccc(cc3)OC)/C2=O)c(c(c1=O)C#N)C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H26N3O5S2/c1-5-15(2)29-23(31)19(14-27)16(3)22(25(29)33)20(30)7-6-12-28-24(32)21(36-26(28)35)13-17-8-10-18(34-4)11-9-17/h8-11,13,15H,5-7,12H2,1-4H3/b21-13-/t15-/m0/s1 |
| Total Energy | -2331.951384 |
| Entropy | 3.586953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2331.95044 |
| Standard InChI Key | InChIKey=VYXREYARXDNWOH-MNAFEPAFSA-N |
| Final Isomeric SMILES | CC[C@H](C)N1C(=O)[C](C#N)[C](C)[C](C(=O)CCCN2C(=S)S\C(=C/[C]3[CH][CH][C]([CH][CH]3)OC)C2=O)C1=O |
| SMILES | CC[C@@H](N1[C](=O)[C]([C](=O)CCC[N]2[C](=S)S/C(=C\[C]3[CH][CH][C]([CH][CH]3)OC)/C2=O)[C]([C]([C]1=O)C#N)C)C |
| Gibbs energy | -2332.057385 |
| Thermal correction to Energy | 0.5535 |
| Thermal correction to Enthalpy | 0.554444 |
| Thermal correction to Gibbs energy | 0.447499 |
