| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2Cc3cc(ccc3N4[C@@H]2CN(CC4)c5cccc[nH+]5)[N+](=O)[O-] |
| Molar mass | 494.24034 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.74459 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.617295 |
| InChI | InChI=1/C26H32N5O5/c1-2-36-26(33)18-6-5-11-29(16-18)25(32)21-15-19-14-20(31(34)35)8-9-22(19)30-13-12-28(17-23(21)30)24-7-3-4-10-27-24/h3-4,7-10,14,18,21,23,27H,2,5-6,11-13,15-17H2,1H3/t18-,21-,23+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1648.899751 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)C(=O)[C@H]1Cc2cc(ccc2N2[C@@H]1CN(CC2)c1cccc[nH+]1)[N+](=O)[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C26H32N5O5/c1-2-36-26(33)18-6-5-11-29(16-18)25(32)21-15-19-14-20(31(34)35)8-9-22(19)30-13-12-28(17-23(21)30)24-7-3-4-10-27-24/h3-4,7-10,14,18,21,23,27H,2,5-6,11-13,15-17H2,1H3/t18-,21-,23+/m0/s1 |
| Total Energy | -1648.870391 |
| Entropy | 3.152474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.869447 |
| Standard InChI Key | InChIKey=ZKKFIJRBRHOXCW-AVCGJXAMSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([O])[C@H]2C[C]3[CH][C]([CH][CH][C]3N4CCN(C[C@H]24)[C]5[CH][CH]C=CN5)N([O])[O] |
| SMILES | CCOC(=O)[C@H]1CCC[N]([C]([O])[C@H]2C[C]3[CH][C]([CH][CH][C]3[N@@]3[C@@H]2C[N@]([C]2[NH]C=[CH][CH][CH]2)CC3)[N]([O])[O])C1 |
| Gibbs energy | -1648.963438 |
| Thermal correction to Energy | 0.646655 |
| Thermal correction to Enthalpy | 0.647599 |
| Thermal correction to Gibbs energy | 0.553608 |
