| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1C)nc(s2)NC(=O)/C=C/c3ccc(c(c3)Cl)Cl |
| Molar mass | 376.02039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.4069 |
| Number of basis functions | 400 |
| Zero Point Vibrational Energy | 0.30176 |
| InChI | InChI=1/C18H14Cl2N2OS/c1-10-3-7-15-17(11(10)2)22-18(24-15)21-16(23)8-5-12-4-6-13(19)14(20)9-12/h3-9H,1-2H3,(H,21,22,23)/b8-5+/f/h21H |
| Number of occupied orbitals | 97 |
| Energy at 0K | -2189.742005 |
| Input SMILES | O=C(Nc1sc2c(n1)c(C)c(cc2)C)/C=C/c1ccc(c(c1)Cl)Cl |
| Number of orbitals | 400 |
| Number of virtual orbitals | 303 |
| Standard InChI | InChI=1S/C18H14Cl2N2OS/c1-10-3-7-15-17(11(10)2)22-18(24-15)21-16(23)8-5-12-4-6-13(19)14(20)9-12/h3-9H,1-2H3,(H,21,22,23)/b8-5+ |
| Total Energy | -2189.721042 |
| Entropy | 2.553211D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2189.720098 |
| Standard InChI Key | InChIKey=KSCHCXZGQOLKRI-VMPITWQZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2SC(=N[C]2[C]1C)NC(=O)\C=C\[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | O=C(NC1=N[C]2[C]([CH][CH][C]([C]2C)C)S1)/C=C/[C]1[CH][CH][C]([C]([CH]1)Cl)Cl |
| Gibbs energy | -2189.796222 |
| Thermal correction to Energy | 0.322723 |
| Thermal correction to Enthalpy | 0.323667 |
| Thermal correction to Gibbs energy | 0.247543 |
