| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](C(=O)OCC(=O)c1c[nH]c2c1cccc2)NS(=O)(=O)c3ccc4c(c3)OCCO4 |
| Molar mass | 472.13042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0227 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.485017 |
| InChI | InChI=1/C23H24N2O7S/c1-14(2)22(25-33(28,29)15-7-8-20-21(11-15)31-10-9-30-20)23(27)32-13-19(26)17-12-24-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,24H,9-10,13H2,1-2H3,(H,25,28,29)/t22-/m1/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1914.844689 |
| Input SMILES | CC([C@H](C(=O)OCC(=O)c1c[nH]c2c1cccc2)NS(=O)(=O)c1ccc2c(c1)OCCO2)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24N2O7S/c1-14(2)22(25-33(28,29)15-7-8-20-21(11-15)31-10-9-30-20)23(27)32-13-19(26)17-12-24-18-6-4-3-5-16(17)18/h3-8,11-12,14,22,24H,9-10,13H2,1-2H3,(H,25,28,29)/t22-/m1/s1 |
| Total Energy | -1914.816308 |
| Entropy | 3.179574D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1914.815363 |
| Standard InChI Key | InChIKey=NRVXVIZOYAMSME-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](N[S]([O])(=O)[C]1[CH][CH][C]2OCCO[C]2[CH]1)C(=O)OCC(=O)[C]3[CH]N[C]4[CH][CH][CH][CH][C]34 |
| SMILES | CC([C@H](C(=O)OCC(=O)[C]1[CH]N[C]2[C]1[CH][CH][CH][CH]2)N[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C |
| Gibbs energy | -1914.910162 |
| Thermal correction to Energy | 0.513398 |
| Thermal correction to Enthalpy | 0.514342 |
| Thermal correction to Gibbs energy | 0.419543 |
