| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@@H](Cc1ccccc1)CNC(=O)[C@H]2CC(=O)N(C2)c3ccc4c(c3)OCO4 |
| Molar mass | 438.23928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32555 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.589743 |
| InChI | InChI=1/C25H32N3O4/c1-3-27(4-2)21(12-18-8-6-5-7-9-18)15-26-25(30)19-13-24(29)28(16-19)20-10-11-22-23(14-20)32-17-31-22/h5-11,14,19,21,27H,3-4,12-13,15-17H2,1-2H3,(H,26,30)/t19-,21-/m0/s1/f/h26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1427.378078 |
| Input SMILES | CC[NH+]([C@@H](Cc1ccccc1)CNC(=O)[C@H]1CC(=O)N(C1)c1ccc2c(c1)OCO2)CC |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N3O4/c1-3-27(4-2)21(12-18-8-6-5-7-9-18)15-26-25(30)19-13-24(29)28(16-19)20-10-11-22-23(14-20)32-17-31-22/h5-11,14,19,21,27H,3-4,12-13,15-17H2,1-2H3,(H,26,30)/t19-,21-/m0/s1 |
| Total Energy | -1427.349564 |
| Entropy | 3.168975D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.34862 |
| Standard InChI Key | InChIKey=GZEKTDBNIWNYIE-FPOVZHCZSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@H](CNC(=O)[C@@H]1CN([C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)C1)C[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[NH]([C@@H](C[C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C@H]1CC(=O)N(C1)[C]1[CH][CH][C]2[C]([CH]1)OCO2)CC |
| Gibbs energy | -1427.443103 |
| Thermal correction to Energy | 0.618257 |
| Thermal correction to Enthalpy | 0.619201 |
| Thermal correction to Gibbs energy | 0.524719 |
