| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1nnc(s1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(c(c3)C)OC)c4cccc(c4)OCC=C |
| Molar mass | 522.11574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86105 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.493031 |
| InChI | InChI=1/C26H24N3O5S2/c1-5-12-34-18-9-7-8-16(14-18)21-20(22(30)17-10-11-19(33-4)15(3)13-17)23(31)24(32)29(21)25-27-28-26(36-25)35-6-2/h5,7-11,13-14,21H,1,6,12H2,2-4H3/t21-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2330.705538 |
| Input SMILES | C=CCOc1cccc(c1)[C@H]1N(c2nnc(s2)SCC)C(=O)C(=C1C(=O)c1ccc(c(c1)C)OC)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H24N3O5S2/c1-5-12-34-18-9-7-8-16(14-18)21-20(22(30)17-10-11-19(33-4)15(3)13-17)23(31)24(32)29(21)25-27-28-26(36-25)35-6-2/h5,7-11,13-14,21H,1,6,12H2,2-4H3/t21-/m1/s1 |
| Total Energy | -2330.672516 |
| Entropy | 3.517290D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2330.671571 |
| Standard InChI Key | InChIKey=PTGOGHYLYAPTNQ-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCSC1=N[N][C](S1)N2[C@H]([C]3[CH][CH][CH][C]([CH]3)OCC=C)[C](C(=O)[C]4[CH][CH][C](OC)[C](C)[CH]4)C(=O)C2=O |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N([C]2[N]N=C(S2)SCC)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OC)=O |
| Gibbs energy | -2330.776439 |
| Thermal correction to Energy | 0.526052 |
| Thermal correction to Enthalpy | 0.526997 |
| Thermal correction to Gibbs energy | 0.422129 |
