| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)S(=O)(=O)Oc3ccccc3)S(=O)(=O)Oc4ccccc4 |
| Molar mass | 497.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.60149 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.508701 |
| InChI | InChI=1/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2544.289029 |
| Input SMILES | CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H27NO6S3/c1-30-23-16-8-13-21(32(26,27)29-19-11-6-3-7-12-19)22(23)15-14-20(17-22)31(24,25)28-18-9-4-2-5-10-18/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21-,22-/m0/s1 |
| Total Energy | -2544.260965 |
| Entropy | 3.106825D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2544.26002 |
| Standard InChI Key | InChIKey=YQPBMYQMSJBYNB-FKBYEOEOSA-N |
| Final Isomeric SMILES | CSN1CCC[C@@H]([C@@]12CC[C@@H](C2)[S](=O)(=O)O[C]3[CH][CH][CH][CH][CH]3)[S](=O)(=O)O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CSN1CCC[C@@H]([C@]21CC[C@@H](C2)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2544.35265 |
| Thermal correction to Energy | 0.536765 |
| Thermal correction to Enthalpy | 0.537709 |
| Thermal correction to Gibbs energy | 0.44508 |
