| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cc2c(cc1OC)[C@@H]3CO[P@](=O)(NN3CC2)S(=O)(=O)Oc4ccccc4 |
| Molar mass | 516.079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56964 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.486382 |
| InChI | InChI=1/C20H25N2O8PS2/c1-14(2)32(24,25)20-11-15-9-10-22-18(17(15)12-19(20)28-3)13-29-31(23,21-22)33(26,27)30-16-7-5-4-6-8-16/h4-8,11-12,14,18H,9-10,13H2,1-3H3,(H,21,23)/t18-,31+/m0/s1/f/h21H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2614.813662 |
| Input SMILES | COc1cc2c(cc1S(=O)(=O)C(C)C)CCN1[C@H]2CO[P@](=O)(N1)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C20H25N2O8PS2/c1-14(2)32(24,25)20-11-15-9-10-22-18(17(15)12-19(20)28-3)13-29-31(23,21-22)33(26,27)30-16-7-5-4-6-8-16/h4-8,11-12,14,18H,9-10,13H2,1-3H3,(H,21,23)/t18-,31+/m0/s1 |
| Total Energy | -2614.78371 |
| Entropy | 3.181620D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2614.782766 |
| Standard InChI Key | InChIKey=YYCLNHZFJAVMLN-FZEVHQGJSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2[C]([CH][C]1[S]([O])(=O)C(C)C)CCN3N[P@@](=O)(OC[C@@H]23)[S]([O])(=O)O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1[S@@]([O])(=O)C(C)C)CC[N@]1[C@H]2CO[P@](=O)(N1)[S@@]([O])(=O)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2614.877626 |
| Thermal correction to Energy | 0.516335 |
| Thermal correction to Enthalpy | 0.517279 |
| Thermal correction to Gibbs energy | 0.422418 |
