| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C\c2cc(n(c2C)c3cc(ccc3OC)Cl)C)/C(=O)N=C4N1N=C(S4)CCCCC |
| Molar mass | 483.14957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51466 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.505384 |
| InChI | InChI=1/C24H26ClN5O2S/c1-5-6-7-8-21-28-30-22(26)18(23(31)27-24(30)33-21)12-16-11-14(2)29(15(16)3)19-13-17(25)9-10-20(19)32-4/h9-13,26H,5-8H2,1-4H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2202.385189 |
| Input SMILES | CCCCCC1=NN2C(=NC(=O)/C(=C/c3cc(n(c3C)c3cc(Cl)ccc3OC)C)/C/2=N)S1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26ClN5O2S/c1-5-6-7-8-21-28-30-22(26)18(23(31)27-24(30)33-21)12-16-11-14(2)29(15(16)3)19-13-17(25)9-10-20(19)32-4/h9-13,26H,5-8H2,1-4H3 |
| Total Energy | -2202.354374 |
| Entropy | 3.335469D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2202.35343 |
| Standard InChI Key | InChIKey=YWKDMFSYNSWMQH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCCC1=NN2C(=N)C(=C[C]3C=C(C)N([C]3C)[C]4[CH][C](Cl)[CH][CH][C]4OC)C(=O)N=C2S1 |
| SMILES | CCCCCC1=NN2C(=NC(=O)/C(=[CH][C]3[CH]=C([N]([C]3C)[C]3[CH][C]([CH][CH][C]3OC)Cl)C)/C2=N)S1 |
| Gibbs energy | -2202.452877 |
| Thermal correction to Energy | 0.5362 |
| Thermal correction to Enthalpy | 0.537144 |
| Thermal correction to Gibbs energy | 0.437696 |
