| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccccc3OC(=O)C)Oc4ccccc4Cl |
| Molar mass | 514.21087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09916 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.622493 |
| InChI | InChI=1/C27H33ClN3O5/c1-18(35-24-10-6-4-8-22(24)28)15-30-25(33)21-16-31(17-27(21)11-13-29-14-12-27)26(34)20-7-3-5-9-23(20)36-19(2)32/h3-10,18,21H,11-17,29H2,1-2H3,(H,30,33)/t18-,21+/m0/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2038.041297 |
| Input SMILES | C[C@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1OC(=O)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33ClN3O5/c1-18(35-24-10-6-4-8-22(24)28)15-30-25(33)21-16-31(17-27(21)11-13-29-14-12-27)26(34)20-7-3-5-9-23(20)36-19(2)32/h3-10,18,21H,11-17,29H2,1-2H3,(H,30,33)/t18-,21+/m0/s1 |
| Total Energy | -2038.00947 |
| Entropy | 3.377662D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.008526 |
| Standard InChI Key | InChIKey=VGZSOEJHJMBEJP-GHTZIAJQSA-N |
| Final Isomeric SMILES | C[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3ccccc3OC(C)=O)Oc4ccccc4Cl |
| SMILES | C[C@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccccc1OC(=O)C |
| Gibbs energy | -2038.109231 |
| Thermal correction to Energy | 0.654321 |
| Thermal correction to Enthalpy | 0.655265 |
| Thermal correction to Gibbs energy | 0.55456 |
