| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cc2c(cc1SC)[C@H]3CO[P@@](=O)(NN3CC2)[O-] |
| Molar mass | 391.05513 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19603 |
| Number of basis functions | 412 |
| Zero Point Vibrational Energy | 0.371495 |
| InChI | InChI=1/C14H20N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,17,18)/t12-/m1/s1/f/h15H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -2160.401831 |
| Input SMILES | CSc1cc2c(cc1S(=O)(=O)C(C)C)CCN1[C@@H]2CO[P@@](=O)(N1)[O-] |
| Number of orbitals | 412 |
| Number of virtual orbitals | 309 |
| Standard InChI | InChI=1S/C14H20N2O5PS2/c1-9(2)24(19,20)14-6-10-4-5-16-12(8-21-22(17,18)15-16)11(10)7-13(14)23-3/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,17,18)/t12-/m1/s1 |
| Total Energy | -2160.37974 |
| Entropy | 2.514338D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.378796 |
| Standard InChI Key | InChIKey=ANKVRMGNTQDXAU-GFCCVEGCSA-N |
| Final Isomeric SMILES | CS[C]1[CH][C]2[C]([CH][C]1[S]([O])([O])C(C)C)CCN3N[P](=O)(=O)OC[C@H]23 |
| SMILES | CS[C]1[CH][C]2[C]([CH][C]1[S]([O])([O])C(C)C)CC[N@@]1[C@@H]2CO[P](=O)(=O)N1 |
| Gibbs energy | -2160.453761 |
| Thermal correction to Energy | 0.393585 |
| Thermal correction to Enthalpy | 0.394529 |
| Thermal correction to Gibbs energy | 0.319564 |
