| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1c2nnc(n2N)SCC(=O)NCc3ccc(o3)c4ccc(cc4)Cl |
| Molar mass | 469.09754 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36827 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.42908 |
| InChI | InChI=1/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29)/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2198.079383 |
| Input SMILES | COc1ccccc1c1nnc(n1N)SCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C22H20ClN5O3S/c1-30-19-5-3-2-4-17(19)21-26-27-22(28(21)24)32-13-20(29)25-12-16-10-11-18(31-16)14-6-8-15(23)9-7-14/h2-11H,12-13,24H2,1H3,(H,25,29) |
| Total Energy | -2198.051706 |
| Entropy | 3.196143D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2198.050762 |
| Standard InChI Key | InChIKey=OTVTZIANVWRWJU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C2=N[N][C](SCC(=O)NCc3oc(cc3)[C]4[CH][CH][C](Cl)[CH][CH]4)N2N |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C1=[N][N][C](N1N)SCC(=O)NCC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2198.146055 |
| Thermal correction to Energy | 0.456757 |
| Thermal correction to Enthalpy | 0.457701 |
| Thermal correction to Gibbs energy | 0.362407 |
