| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)N1CCN(CC1)Cc2ccccc2)[NH+]3CCN(CC3)c4ccc(c5c4ccnc5)[N+](=O)[O-] |
| Molar mass | 489.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.79384 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.63118 |
| InChI | InChI=1/C27H37N6O3/c1-21(27(34)32-13-11-29(12-14-32)20-22-5-3-2-4-6-22)30-15-17-31(18-16-30)25-7-8-26(33(35)36)24-19-28-10-9-23(24)25/h2-6,8-10,19,21,25,30,35-36H,7,11-18,20H2,1H3/t21-,25+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1591.982194 |
| Input SMILES | O=C([C@@H]([NH+]1CCN(CC1)c1ccc(c2c1ccnc2)[N+](=O)[O-])C)N1CCN(CC1)Cc1ccccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H37N6O3/c1-21(27(34)32-13-11-29(12-14-32)20-22-5-3-2-4-6-22)30-15-17-31(18-16-30)25-7-8-26(33(35)36)24-19-28-10-9-23(24)25/h2-6,8-10,19,21,25,30,35-36H,7,11-18,20H2,1H3/t21-,25+/m0/s1 |
| Total Energy | -1591.953145 |
| Entropy | 3.180446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.9522 |
| Standard InChI Key | InChIKey=CWWFISARNDQIFJ-SQJMNOBHSA-N |
| Final Isomeric SMILES | C[C@H]([NH]1CCN(CC1)[C@@H]2CC=C(N(O)O)c3cnccc23)C(=O)N4CCN(CC4)Cc5ccccc5 |
| SMILES | O=C([C@@H]([NH]1CCN(CC1)[C@@H]1CC=C(c2c1ccnc2)N(O)O)C)N1CCN(CC1)Cc1ccccc1 |
| Gibbs energy | -1592.047025 |
| Thermal correction to Energy | 0.66023 |
| Thermal correction to Enthalpy | 0.661174 |
| Thermal correction to Gibbs energy | 0.56635 |
