| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)COc2cccc(c2)C(=O)C3=C(C(=O)N([C@H]3c4cccc(c4)[N+](=O)[O-])CC=C)[O-] |
| Molar mass | 483.15561 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.10866 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.490534 |
| InChI | InChI=1/C28H23N2O6/c1-3-14-29-25(20-6-4-8-22(15-20)30(34)35)24(27(32)28(29)33)26(31)21-7-5-9-23(16-21)36-17-19-12-10-18(2)11-13-19/h3-13,15-16,25H,1,14,17H2,2H3/t25-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1631.190364 |
| Input SMILES | C=CCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1cccc(c1)OCc1ccc(cc1)C)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C28H23N2O6/c1-3-14-29-25(20-6-4-8-22(15-20)30(34)35)24(27(32)28(29)33)26(31)21-7-5-9-23(16-21)36-17-19-12-10-18(2)11-13-19/h3-13,15-16,25H,1,14,17H2,2H3/t25-/m0/s1 |
| Total Energy | -1631.159913 |
| Entropy | 3.356398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.158969 |
| Standard InChI Key | InChIKey=GNNANJKHZJWZSK-VWLOTQADSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CO[C]2[CH][CH][CH][C]([CH]2)C(=O)[C]3[C@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])N(CC=C)C(=O)C3=O |
| SMILES | C=CCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OC[C]2[CH][CH][C]([CH][CH]2)C)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| Gibbs energy | -1631.25904 |
| Thermal correction to Energy | 0.520985 |
| Thermal correction to Enthalpy | 0.521929 |
| Thermal correction to Gibbs energy | 0.421858 |
