| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1[C@H]2CCS(=O)(=O)C2)C)C(=O)COC(=O)c3csc(n3)c4ccc(cc4)OC |
| Molar mass | 488.10758 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29725 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.479783 |
| InChI | InChI=1/C23H24N2O6S2/c1-14-10-19(15(2)25(14)17-8-9-33(28,29)13-17)21(26)11-31-23(27)20-12-32-22(24-20)16-4-6-18(30-3)7-5-16/h4-7,10,12,17H,8-9,11,13H2,1-3H3/t17-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2237.483012 |
| Input SMILES | COc1ccc(cc1)c1scc(n1)C(=O)OCC(=O)c1cc(n(c1C)[C@H]1CCS(=O)(=O)C1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24N2O6S2/c1-14-10-19(15(2)25(14)17-8-9-33(28,29)13-17)21(26)11-31-23(27)20-12-32-22(24-20)16-4-6-18(30-3)7-5-16/h4-7,10,12,17H,8-9,11,13H2,1-3H3/t17-/m0/s1 |
| Total Energy | -2237.453302 |
| Entropy | 3.314406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2237.452358 |
| Standard InChI Key | InChIKey=UZZLBFCYYBNZJS-KRWDZBQOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)c2scc(n2)C(=O)OCC(=O)[C]3C=C(C)N([C]3C)[C@H]4CC[S](=O)(=O)C4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C1=[N][C](=[CH]S1)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)[C@H]1CCS(=O)(=O)C1)C |
| Gibbs energy | -2237.551177 |
| Thermal correction to Energy | 0.509493 |
| Thermal correction to Enthalpy | 0.510437 |
| Thermal correction to Gibbs energy | 0.411618 |
