| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc(cc2)Cl)C)/C=N/NC(=O)Cc3[nH]c(=O)c4c(c(sc4n3)C)C |
| Molar mass | 467.11827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61997 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.450026 |
| InChI | InChI=1/C23H22ClN5O2S/c1-12-9-16(14(3)29(12)18-7-5-17(24)6-8-18)11-25-28-20(30)10-19-26-22(31)21-13(2)15(4)32-23(21)27-19/h5-9,11H,10H2,1-4H3,(H,28,30)(H,26,27,31)/b25-11+/f/h26,28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2162.306491 |
| Input SMILES | O=C(Cc1[nH]c(=O)c2c(n1)sc(c2C)C)N/N=C/c1cc(n(c1C)c1ccc(cc1)Cl)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22ClN5O2S/c1-12-9-16(14(3)29(12)18-7-5-17(24)6-8-18)11-25-28-20(30)10-19-26-22(31)21-13(2)15(4)32-23(21)27-19/h5-9,11H,10H2,1-4H3,(H,28,30)(H,26,27,31)/b25-11+ |
| Total Energy | -2162.277297 |
| Entropy | 3.227704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2162.276353 |
| Standard InChI Key | InChIKey=XNYKZEBHCUMZAO-OPEKNORGSA-N |
| Final Isomeric SMILES | C[C]1[C](/C=N/NC(=O)CC2=N[C]3SC(=C(C)[C]3C(=O)N2)C)C=C(C)N1[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(CC1=N[C]2[C]([C](=C(S2)C)C)C(=O)N1)N/N=C/[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)Cl)C |
| Gibbs energy | -2162.372587 |
| Thermal correction to Energy | 0.47922 |
| Thermal correction to Enthalpy | 0.480164 |
| Thermal correction to Gibbs energy | 0.38393 |
