| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)OS(=O)(=O)C2=C[C@@H]3C[C@H]4CO[P@@](=O)(N[NH+]4C[C@@H]3C=C2O)c5ccccc5O |
| Molar mass | 491.10419 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64855 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.486368 |
| InChI | InChI=1/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16-,17-,32+/m0/s1/f/h23H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2217.45683 |
| Input SMILES | OC1=C[C@H]2C[NH+]3N[P@](=O)(OC[C@@H]3C[C@H]2C=C1S(=O)(=O)Oc1ccccc1)c1ccccc1O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C22H24N2O7PS/c25-19-8-4-5-9-21(19)32(27)23-24-13-16-11-20(26)22(12-15(16)10-17(24)14-30-32)33(28,29)31-18-6-2-1-3-7-18/h1-9,11-12,15-17,24-26H,10,13-14H2,(H,23,27)/t15-,16-,17-,32+/m0/s1 |
| Total Energy | -2217.430223 |
| Entropy | 2.931813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2217.429278 |
| Standard InChI Key | InChIKey=SCSWQWDSMQSICV-WEVXBQMQSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1[P@]2(=O)N[NH]3C[C@@H]4C=C(O)C(=C[C@@H]4C[C@H]3CO2)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | OC1=C[C@H]2C[N@H]3N[P@](=O)(OC[C@@H]3C[C@H]2C=C1S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -2217.51669 |
| Thermal correction to Energy | 0.512975 |
| Thermal correction to Enthalpy | 0.51392 |
| Thermal correction to Gibbs energy | 0.426508 |
