| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C[C@]2([C@H]3[C@@H]([C@@H](N2)c4nccs4)C(=O)N(C3=O)CCCCO)C(=O)[O-])[N+](=O)[O-] |
| Molar mass | 473.1131 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20174 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.447721 |
| InChI | InChI=1/C21H21N4O7S/c26-9-2-1-8-24-18(27)14-15(19(24)28)21(20(29)30,23-16(14)17-22-7-10-33-17)11-12-3-5-13(6-4-12)25(31)32/h3-7,10,14-16,23,26H,1-2,8-9,11H2/t14-,15-,16+,21-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1946.319822 |
| Input SMILES | OCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](N[C@H]2c1nccs1)(Cc1ccc(cc1)[N+](=O)[O-])C(=O)[O-] |
| Number of orbitals | 541 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C21H21N4O7S/c26-9-2-1-8-24-18(27)14-15(19(24)28)21(20(29)30,23-16(14)17-22-7-10-33-17)11-12-3-5-13(6-4-12)25(31)32/h3-7,10,14-16,23,26H,1-2,8-9,11H2/t14-,15-,16+,21-/m0/s1 |
| Total Energy | -1946.291817 |
| Entropy | 3.107094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1946.290873 |
| Standard InChI Key | InChIKey=WOSYCFXLZYHBQN-CMBDLQSPSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@]1(C[C]2[CH][CH][C]([CH][CH]2)N([O])[O])N[C@H]([C@@H]3[C@H]1C(=O)N(CCCCO)C3=O)c4sccn4 |
| SMILES | OCCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](N[C@H]2[C]1SC=[CH][N]=1)(C[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C]([O])[O] |
| Gibbs energy | -1946.383511 |
| Thermal correction to Energy | 0.475726 |
| Thermal correction to Enthalpy | 0.476671 |
| Thermal correction to Gibbs energy | 0.384032 |
