| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccc(cc4)Cl)C(=O)Cc5cccs5 |
| Molar mass | 517.15908 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4559 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.553731 |
| InChI | InChI=1/C29H28ClN3O2S/c1-2-3-16-31(27(34)19-23-8-7-18-36-23)20-28(35)33-25-10-5-4-9-24(25)32-17-6-11-26(32)29(33)21-12-14-22(30)15-13-21/h4-15,17-18,29H,2-3,16,19-20H2,1H3/t29-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2284.002934 |
| Input SMILES | CCCCN(C(=O)Cc1cccs1)CC(=O)N1c2ccccc2n2c([C@H]1c1ccc(cc1)Cl)ccc2 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H28ClN3O2S/c1-2-3-16-31(27(34)19-23-8-7-18-36-23)20-28(35)33-25-10-5-4-9-24(25)32-17-6-11-26(32)29(33)21-12-14-22(30)15-13-21/h4-15,17-18,29H,2-3,16,19-20H2,1H3/t29-/m1/s1 |
| Total Energy | -2283.972486 |
| Entropy | 3.334731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2283.971542 |
| Standard InChI Key | InChIKey=UHNJZSNMURFEQC-GDLZYMKVSA-N |
| Final Isomeric SMILES | CCCCN(CC(=O)N1[C@H](c2ccc(Cl)cc2)c3cccn3c4ccccc14)C(=O)Cc5sccc5 |
| SMILES | CCCCN(C(=O)Cc1cccs1)CC(=O)N1c2ccccc2n2c([C@H]1c1ccc(cc1)Cl)ccc2 |
| Gibbs energy | -2284.070967 |
| Thermal correction to Energy | 0.584179 |
| Thermal correction to Enthalpy | 0.585124 |
| Thermal correction to Gibbs energy | 0.485698 |
