| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)c2ccc(o2)C(=O)NC(=S)Nc3ccc(cc3)c4nc5cc(ccc5o4)OC |
| Molar mass | 517.08631 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67221 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.452619 |
| InChI | InChI=1/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36)/f/h29,31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2353.432126 |
| Input SMILES | COc1ccc2c(c1)nc(o2)c1ccc(cc1)NC(=S)NC(=O)c1ccc(o1)c1ccc(c(c1)Cl)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C27H20ClN3O4S/c1-15-3-4-17(13-20(15)28)22-11-12-24(34-22)25(32)31-27(36)29-18-7-5-16(6-8-18)26-30-21-14-19(33-2)9-10-23(21)35-26/h3-14H,1-2H3,(H2,29,31,32,36) |
| Total Energy | -2353.402669 |
| Entropy | 3.291699D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2353.401724 |
| Standard InChI Key | InChIKey=MWBYKWJTMURTOA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2OC(=N[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)NC(=S)NC(=O)c4oc(cc4)[C]5[CH][CH][C](C)[C](Cl)[CH]5 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N=C(O2)[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([C]([CH]1)Cl)C |
| Gibbs energy | -2353.499866 |
| Thermal correction to Energy | 0.482077 |
| Thermal correction to Enthalpy | 0.483021 |
| Thermal correction to Gibbs energy | 0.384879 |
