| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)CCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)S(=O)(=O)N(C)C)c3cccc(c3)[N+](=O)[O-] |
| Molar mass | 516.16787 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.50267 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.551625 |
| InChI | InChI=1/C24H28N4O7S/c1-25(2)13-6-14-27-21(17-7-5-8-18(15-17)28(32)33)20(23(30)24(27)31)22(29)16-9-11-19(12-10-16)36(34,35)26(3)4/h5,7-12,15,21,25H,6,13-14H2,1-4H3/t21-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2063.679416 |
| Input SMILES | C[NH+](CCCN1[C@H](c2cccc(c2)[N+](=O)[O-])C(=C(C1=O)[O-])C(=O)c1ccc(cc1)S(=O)(=O)N(C)C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C24H28N4O7S/c1-25(2)13-6-14-27-21(17-7-5-8-18(15-17)28(32)33)20(23(30)24(27)31)22(29)16-9-11-19(12-10-16)36(34,35)26(3)4/h5,7-12,15,21,25H,6,13-14H2,1-4H3/t21-/m1/s1 |
| Total Energy | -2063.646845 |
| Entropy | 3.405635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2063.645901 |
| Standard InChI Key | InChIKey=JOJYMVGRZSVVPS-OAQYLSRUSA-N |
| Final Isomeric SMILES | CN(C)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][CH][C]([CH]3)N([O])[O])N(CCC[NH](C)C)[C]([O])C2=O |
| SMILES | C[NH](CCCN1[C]([O])[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)S(=O)(=O)N(C)C)[C@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O)C |
| Gibbs energy | -2063.74744 |
| Thermal correction to Energy | 0.584196 |
| Thermal correction to Enthalpy | 0.58514 |
| Thermal correction to Gibbs energy | 0.483601 |
