| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CS(=O)(=O)[C@H]2NN[C@H](O2)CCNS(=O)(=O)c3ccc4c(c3)oc(n4)[O-])F |
| Molar mass | 485.0601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.90785 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.399 |
| InChI | InChI=1/C18H18FN4O7S2/c19-12-3-1-11(2-4-12)10-31(25,26)18-23-22-16(30-18)7-8-20-32(27,28)13-5-6-14-15(9-13)29-17(24)21-14/h1-6,9,16,18,22-23H,7-8,10H2,(H,20,27,28)/t16-,18+/m1/s1/f/h20H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2327.864784 |
| Input SMILES | Fc1ccc(cc1)CS(=O)(=O)[C@H]1NN[C@H](O1)CCNS(=O)(=O)c1ccc2c(c1)oc(n2)[O-] |
| Number of orbitals | 524 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C18H18FN4O7S2/c19-12-3-1-11(2-4-12)10-31(25,26)18-23-22-16(30-18)7-8-20-32(27,28)13-5-6-14-15(9-13)29-17(24)21-14/h1-6,9,16,18,22-23H,7-8,10H2,(H,20,27,28)/t16-,18+/m1/s1 |
| Total Energy | -2327.838454 |
| Entropy | 3.053564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2327.83751 |
| Standard InChI Key | InChIKey=VGUXNWSIWCCKSB-AEFFLSMTSA-N |
| Final Isomeric SMILES | [O][S](=O)(C[C]1[CH][CH][C](F)[CH][CH]1)[C@H]2NN[C@@H](CCN[S]([O])(=O)[C]3[CH][CH][C]4[N]C(=O)O[C]4[CH]3)O2 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C[S@]([O])(=O)[C@H]1NN[C@H](O1)CCN[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)O[C]([N]2)=O |
| Gibbs energy | -2327.928552 |
| Thermal correction to Energy | 0.42533 |
| Thermal correction to Enthalpy | 0.426274 |
| Thermal correction to Gibbs energy | 0.335232 |
