| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@H](NC1=O)c2ccsc2)C(=O)OCC)C[NH+]3CCCN(CC3)C(=O)c4ccc(cc4)C |
| Molar mass | 511.2379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7261 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.646548 |
| InChI | InChI=1/C27H35N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24,29H,4-6,12-15,17H2,1-3H3,(H,28,34)/t24-/m1/s1/f/h28H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1956.762733 |
| Input SMILES | CCOC(=O)C1=C(C[NH+]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC |
| Number of orbitals | 614 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H35N4O4S/c1-4-31-22(23(26(33)35-5-2)24(28-27(31)34)21-11-16-36-18-21)17-29-12-6-13-30(15-14-29)25(32)20-9-7-19(3)8-10-20/h7-11,16,18,24,29H,4-6,12-15,17H2,1-3H3,(H,28,34)/t24-/m1/s1 |
| Total Energy | -1956.729631 |
| Entropy | 3.502298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.728687 |
| Standard InChI Key | InChIKey=ZDXWCIWQYKCXMF-XMMPIXPASA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)c3ccc(C)cc3)N(CC)C(=O)N[C@@H]1c4cscc4 |
| SMILES | CCOC(=O)C1=C(C[NH]2CCCN(CC2)C(=O)c2ccc(cc2)C)N(C(=O)N[C@@H]1c1cscc1)CC |
| Gibbs energy | -1956.833108 |
| Thermal correction to Energy | 0.67965 |
| Thermal correction to Enthalpy | 0.680594 |
| Thermal correction to Gibbs energy | 0.576172 |
