| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cc2c(cc1S(=O)(=O)Oc3ccccc3)[C@H]4CO[P@](=O)(NN4CC2)OC |
| Molar mass | 516.079 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88311 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.487253 |
| InChI | InChI=1/C20H25N2O8PS2/c1-14(2)32(24,25)19-11-15-9-10-22-18(13-29-31(23,21-22)28-3)17(15)12-20(19)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+/m1/s1/f/h21H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2614.868489 |
| Input SMILES | CO[P@]1(=O)OC[C@H]2N(N1)CCc1c2cc(c(c1)S(=O)(=O)C(C)C)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C20H25N2O8PS2/c1-14(2)32(24,25)19-11-15-9-10-22-18(13-29-31(23,21-22)28-3)17(15)12-20(19)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+/m1/s1 |
| Total Energy | -2614.838988 |
| Entropy | 3.122422D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2614.838044 |
| Standard InChI Key | InChIKey=PRWNRVQWSROLRF-OKXSDPAFSA-N |
| Final Isomeric SMILES | CO[P@@]1(=O)NN2CC[C]3[CH][C]([C]([CH][C]3[C@H]2CO1)[S](=O)(=O)O[C]4[CH][CH][CH][CH][CH]4)[S]([O])([O])C(C)C |
| SMILES | CO[P@]1(=O)OC[C@H]2[N@](N1)CC[C]1[C]2[CH][C]([C]([CH]1)[S]([O])([O])C(C)C)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2614.931139 |
| Thermal correction to Energy | 0.516753 |
| Thermal correction to Enthalpy | 0.517698 |
| Thermal correction to Gibbs energy | 0.424603 |
