| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4nc5c(cc(cc5s4)C)C)[O-] |
| Molar mass | 517.09888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53262 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.471897 |
| InChI | InChI=1/C28H22ClN2O4S/c1-4-35-20-7-5-6-18(14-20)25(32)22-24(17-8-10-19(29)11-9-17)31(27(34)26(22)33)28-30-23-16(3)12-15(2)13-21(23)36-28/h5-14,24H,4H2,1-3H3/t24-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2338.048174 |
| Input SMILES | CCOc1cccc(c1)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)Cl)c1sc2c(n1)c(C)cc(c2)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C28H22ClN2O4S/c1-4-35-20-7-5-6-18(14-20)25(32)22-24(17-8-10-19(29)11-9-17)31(27(34)26(22)33)28-30-23-16(3)12-15(2)13-21(23)36-28/h5-14,24H,4H2,1-3H3/t24-/m0/s1 |
| Total Energy | -2338.017269 |
| Entropy | 3.334899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2338.016324 |
| Standard InChI Key | InChIKey=CNWAHBSFMSHEPP-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N(C(=O)C2=O)C4=N[C]5[C](C)[CH][C](C)[CH][C]5S4 |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)C1=N[C]2[C]([CH][C]([CH][C]2C)C)S1)=O |
| Gibbs energy | -2338.115754 |
| Thermal correction to Energy | 0.502802 |
| Thermal correction to Enthalpy | 0.503747 |
| Thermal correction to Gibbs energy | 0.404317 |
