| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c4ccc(c(c4)Cl)[N+](=O)[O-] |
| Molar mass | 413.11423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69207 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.41568 |
| InChI | InChI=1/C21H20ClN3O4/c1-29-11-9-19(26)24-10-8-15-14-4-2-3-5-17(14)23-20(15)21(24)13-6-7-18(25(27)28)16(22)12-13/h2-7,12,21,23H,8-11H2,1H3/t21-/m0/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1728.621768 |
| Input SMILES | COCCC(=O)N1CCc2c([C@@H]1c1ccc(c(c1)Cl)[N+](=O)[O-])[nH]c1c2cccc1 |
| Number of orbitals | 479 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H20ClN3O4/c1-29-11-9-19(26)24-10-8-15-14-4-2-3-5-17(14)23-20(15)21(24)13-6-7-18(25(27)28)16(22)12-13/h2-7,12,21,23H,8-11H2,1H3/t21-/m0/s1 |
| Total Energy | -1728.597618 |
| Entropy | 2.762770D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.596674 |
| Standard InChI Key | InChIKey=VENSGAISRJQPDY-NRFANRHFSA-N |
| Final Isomeric SMILES | COCCC(=O)N1CCC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@@H]1[C]4[CH][CH][C]([C](Cl)[CH]4)N([O])[O] |
| SMILES | COCCC(=O)N1CC[C]2=C([C@@H]1[C]1[CH][CH][C]([C]([CH]1)Cl)[N]([O])[O])N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1728.679046 |
| Thermal correction to Energy | 0.439829 |
| Thermal correction to Enthalpy | 0.440774 |
| Thermal correction to Gibbs energy | 0.358402 |
