| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=c2n(c(=O)/c(=C/C3=c4ccccc4=[NH+]C3)/s2)[C@H]1c5ccc(cc5)OC(C)C)C |
| Molar mass | 502.18005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.34129 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.553306 |
| InChI | InChI=1/C28H31N3O4S/c1-5-34-27(33)24-17(4)30-28-31(25(24)18-10-12-20(13-11-18)35-16(2)3)26(32)23(36-28)14-19-15-29-22-9-7-6-8-21(19)22/h6-14,16,19,21-22,25,29H,5,15H2,1-4H3/b23-14-/t19-,21+,22+,25-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1936.179091 |
| Input SMILES | CCOC(=O)C1=C(C)N=c2n([C@H]1c1ccc(cc1)OC(C)C)c(=O)/c(=C/C1=c3ccccc3=[NH+]C1)/s2 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H31N3O4S/c1-5-34-27(33)24-17(4)30-28-31(25(24)18-10-12-20(13-11-18)35-16(2)3)26(32)23(36-28)14-19-15-29-22-9-7-6-8-21(19)22/h6-14,16,19,21-22,25,29H,5,15H2,1-4H3/b23-14-/t19-,21+,22+,25-/m0/s1 |
| Total Energy | -1936.147353 |
| Entropy | 3.357303D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1936.146409 |
| Standard InChI Key | InChIKey=PUGCMNURSYMKTJ-QBASESKASA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)N=C2SC(=C\[C@H]3CN[C@@H]4C=CC=C[C@H]34)/C(=O)N2[C@H]1c5ccc(OC(C)C)cc5 |
| SMILES | CCOC(=O)C1=C(C)N=c2n([C@H]1c1ccc(cc1)OC(C)C)c(=O)/c(=C/[C@H]1CN[C@H]3[C@@H]1C=CC=C3)/s2 |
| Gibbs energy | -1936.246507 |
| Thermal correction to Energy | 0.585045 |
| Thermal correction to Enthalpy | 0.585989 |
| Thermal correction to Gibbs energy | 0.48589 |
