| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCC(=NNc2ccc(cc2S(=O)(=O)N3CCC(CC3)c4ccccc4)[N+](=O)[O-])CC1 |
| Molar mass | 472.20185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67411 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.567623 |
| InChI | InChI=1/C23H30N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25-26H,9-16H2,1H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1856.642951 |
| Input SMILES | O=S(=O)(c1cc(ccc1NN=C1CC[NH+](CC1)C)[N+](=O)[O-])N1CCC(CC1)c1ccccc1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C23H30N5O4S/c1-26-13-11-20(12-14-26)24-25-22-8-7-21(28(29)30)17-23(22)33(31,32)27-15-9-19(10-16-27)18-5-3-2-4-6-18/h2-8,17,19,25-26H,9-16H2,1H3 |
| Total Energy | -1856.614887 |
| Entropy | 3.098440D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.613942 |
| Standard InChI Key | InChIKey=VGZWTXUOQTWBFB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH]1CCC(CC1)=NN[C]2[CH][CH][C]([CH][C]2[S]([O])(=O)N3CCC(CC3)[C]4[CH][CH][CH][CH][CH]4)N([O])[O] |
| SMILES | C[NH]1CCC(=NN[C]2[CH][CH][C]([CH][C]2[S@@]([O])(=O)N2CC[C@H](CC2)[C]2[CH][CH][CH][CH][CH]2)[N]([O])[O])CC1 |
| Gibbs energy | -1856.706322 |
| Thermal correction to Energy | 0.595688 |
| Thermal correction to Enthalpy | 0.596632 |
| Thermal correction to Gibbs energy | 0.504252 |
