| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2NN[C@@H](O2)C3=NC=C(C3)S(=O)(=O)[N-]c4ccc(cc4F)Cl |
| Molar mass | 421.05374 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.26322 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.340127 |
| InChI | InChI=1/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/t17-,18-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2088.705757 |
| Input SMILES | Clc1ccc(c(c1)F)[N-]S(=O)(=O)C1=CN=C(C1)[C@H]1NN[C@@H](O1)c1ccccc1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C18H15ClFN4O3S/c19-12-6-7-15(14(20)8-12)24-28(25,26)13-9-16(21-10-13)18-23-22-17(27-18)11-4-2-1-3-5-11/h1-8,10,17-18,22-23H,9H2/t17-,18-/m0/s1 |
| Total Energy | -2088.683341 |
| Entropy | 2.747241D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2088.682397 |
| Standard InChI Key | InChIKey=JEQIKLIUHMUQHC-ROUUACIJSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][CH][C](Cl)[CH][C]1F)C2=CN=C(C2)[C@H]3NN[C@@H](O3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)F)[N][S]([O])([O])C1=CN=C(C1)[C@H]1NN[C@@H](O1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2088.764306 |
| Thermal correction to Energy | 0.362543 |
| Thermal correction to Enthalpy | 0.363487 |
| Thermal correction to Gibbs energy | 0.281579 |
