| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C1=C(n2c(=O)/c(=C/c3ccc(cc3)Cl)/sc2=C([C@@H]1c4ccc(cc4)Cl)C#N)N |
| Molar mass | 483.02112 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5318 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.363295 |
| InChI | InChI=1/C23H15Cl2N3O3S/c1-31-23(30)19-18(13-4-8-15(25)9-5-13)16(11-26)22-28(20(19)27)21(29)17(32-22)10-12-2-6-14(24)7-3-12/h2-10,18H,27H2,1H3/b17-10-/t18-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2583.76305 |
| Input SMILES | COC(=O)C1=C(N)n2c(=C([C@@H]1c1ccc(cc1)Cl)C#N)s/c(=C\c1ccc(cc1)Cl)/c2=O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C23H15Cl2N3O3S/c1-31-23(30)19-18(13-4-8-15(25)9-5-13)16(11-26)22-28(20(19)27)21(29)17(32-22)10-12-2-6-14(24)7-3-12/h2-10,18H,27H2,1H3/b17-10-/t18-/m0/s1 |
| Total Energy | -2583.73633 |
| Entropy | 3.000671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2583.735386 |
| Standard InChI Key | InChIKey=RTVYKODGVWFWOX-BHEJFATLSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](N)N2C(=O)C(/SC2=C(C#N)[C@@H]1[C]3[CH][CH][C](Cl)[CH][CH]3)=C/[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | CO[C]([C]1[C]([NH2])n2c(=C([C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)C#N)s/c(=C\[C]1[CH][CH][C]([CH][CH]1)Cl)/c2=O)=O |
| Gibbs energy | -2583.824851 |
| Thermal correction to Energy | 0.390015 |
| Thermal correction to Enthalpy | 0.39096 |
| Thermal correction to Gibbs energy | 0.301494 |
