| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC/C=C/[C@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)N(CCC)C(=O)c2cc(ccc2[O-])[N+](=O)[O-] |
| Molar mass | 516.18045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52391 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.569586 |
| InChI | InChI=1/C25H30N3O7S/c1-4-6-7-8-22(24(30)26-17-36(34,35)20-12-9-18(3)10-13-20)27(15-5-2)25(31)21-16-19(28(32)33)11-14-23(21)29/h7-14,16,22H,4-6,15,17H2,1-3H3,(H,26,30)/b8-7+/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2048.389496 |
| Input SMILES | CCCN(C(=O)c1cc(ccc1[O-])[N+](=O)[O-])[C@@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)/C=C/CCC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H30N3O7S/c1-4-6-7-8-22(24(30)26-17-36(34,35)20-12-9-18(3)10-13-20)27(15-5-2)25(31)21-16-19(28(32)33)11-14-23(21)29/h7-14,16,22H,4-6,15,17H2,1-3H3,(H,26,30)/b8-7+/t22-/m1/s1 |
| Total Energy | -2048.354862 |
| Entropy | 3.611337D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2048.353918 |
| Standard InChI Key | InChIKey=URPJEMRCTHHZGK-VQKOGROQSA-N |
| Final Isomeric SMILES | CCC/C=C/[C@@H](N(CCC)C(=O)[C]1[CH][C](C=C[C]1[O])N([O])[O])C(=O)NC[S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2 |
| SMILES | CCCN(C(=O)[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])[C@@H](C(=O)NC[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)/C=C/CCC |
| Gibbs energy | -2048.46159 |
| Thermal correction to Energy | 0.604221 |
| Thermal correction to Enthalpy | 0.605165 |
| Thermal correction to Gibbs energy | 0.497492 |
