| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc2c(c1)nc(o2)c3ccc(c(c3)NC(=S)NC(=O)/C=C/c4ccco4)Cl |
| Molar mass | 465.09139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8401 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.427683 |
| InChI | InChI=1/C24H20ClN3O3S/c1-14(2)15-6-9-21-20(12-15)26-23(31-21)16-5-8-18(25)19(13-16)27-24(32)28-22(29)10-7-17-4-3-11-30-17/h3-14H,1-2H3,(H2,27,28,29,32)/b10-7+/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2164.976428 |
| Input SMILES | S=C(Nc1cc(ccc1Cl)c1nc2c(o1)ccc(c2)C(C)C)NC(=O)/C=C/c1ccco1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C24H20ClN3O3S/c1-14(2)15-6-9-21-20(12-15)26-23(31-21)16-5-8-18(25)19(13-16)27-24(32)28-22(29)10-7-17-4-3-11-30-17/h3-14H,1-2H3,(H2,27,28,29,32)/b10-7+ |
| Total Energy | -2164.949191 |
| Entropy | 3.098038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2164.948247 |
| Standard InChI Key | InChIKey=CURKYGGDFFNTAQ-JXMROGBWSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]2OC(=N[C]2[CH]1)[C]3[CH][CH][C](Cl)[C]([CH]3)NC(=S)NC(=O)\C=C\c4occc4 |
| SMILES | S=C(N[C]1[CH][C]([CH][CH][C]1Cl)C1=N[C]2[C]([CH][CH][C]([CH]2)C(C)C)O1)NC(=O)/C=C/C1=[CH][CH]=CO1 |
| Gibbs energy | -2165.040615 |
| Thermal correction to Energy | 0.45492 |
| Thermal correction to Enthalpy | 0.455864 |
| Thermal correction to Gibbs energy | 0.363496 |
