| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=O)/C(=C/c2cc(c(c(c2)Cl)OCc3ccc4ccccc4c3)OCC)/SC1=S |
| Molar mass | 483.07297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.90349 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.449187 |
| InChI | InChI=1/C25H22ClNO3S2/c1-3-27-24(28)22(32-25(27)31)14-17-12-20(26)23(21(13-17)29-4-2)30-15-16-9-10-18-7-5-6-8-19(18)11-16/h5-14H,3-4,15H2,1-2H3/b22-14- |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2492.618232 |
| Input SMILES | CCOc1cc(/C=C/2\SC(=S)N(C2=O)CC)cc(c1OCc1ccc2c(c1)cccc2)Cl |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C25H22ClNO3S2/c1-3-27-24(28)22(32-25(27)31)14-17-12-20(26)23(21(13-17)29-4-2)30-15-16-9-10-18-7-5-6-8-19(18)11-16/h5-14H,3-4,15H2,1-2H3/b22-14- |
| Total Energy | -2492.590208 |
| Entropy | 3.138219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2492.589264 |
| Standard InChI Key | InChIKey=YUEQLFRMLZABOT-HMAPJEAMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Cl)[C]1OCC2=C[C]3C=CC=C[C]3C=C2)\C=C4/SC(=S)N(CC)C4=O |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OC[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2)Cl)/C=C/1\S[C]([N](C1=O)CC)=S |
| Gibbs energy | -2492.68283 |
| Thermal correction to Energy | 0.477211 |
| Thermal correction to Enthalpy | 0.478155 |
| Thermal correction to Gibbs energy | 0.384589 |
