| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12[C@@H]([C@@]13[C@@H](c4ccccc4O3)n5c(=O)/c(=C/c6ccc(o6)c7ccccc7Cl)/sc5=N2)C(=O)OC |
| Molar mass | 518.07032 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.10268 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.441231 |
| InChI | InChI=1/C27H19ClN2O5S/c1-26-21(24(32)33-2)27(26)22(16-8-4-6-10-19(16)35-27)30-23(31)20(36-25(30)29-26)13-14-11-12-18(34-14)15-7-3-5-9-17(15)28/h3-13,21-22H,1-2H3/b20-13-/t21-,22+,26-,27+/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2373.222864 |
| Input SMILES | COC(=O)[C@@H]1[C@@]23[C@@]1(C)N=c1n([C@@H]3c3c(O2)cccc3)c(=O)/c(=C/c2ccc(o2)c2ccccc2Cl)/s1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H19ClN2O5S/c1-26-21(24(32)33-2)27(26)22(16-8-4-6-10-19(16)35-27)30-23(31)20(36-25(30)29-26)13-14-11-12-18(34-14)15-7-3-5-9-17(15)28/h3-13,21-22H,1-2H3/b20-13-/t21-,22+,26-,27+/m0/s1 |
| Total Energy | -2373.194818 |
| Entropy | 3.062619D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.193874 |
| Standard InChI Key | InChIKey=MQEURDQIWDOYMT-ZBTKPLIBSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1[C@]2(C)N=C3SC(=C\c4oc(cc4)c5ccccc5Cl)/C(=O)N3[C@@H]6c7ccccc7O[C@@]126 |
| SMILES | COC(=O)[C@@H]1[C@@]23[C@@]1(C)N=c1n([C@@H]3c3c(O2)cccc3)c(=O)/c(=C/c2ccc(o2)c2ccccc2Cl)/s1 |
| Gibbs energy | -2373.285186 |
| Thermal correction to Energy | 0.469276 |
| Thermal correction to Enthalpy | 0.47022 |
| Thermal correction to Gibbs energy | 0.378909 |
