| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C2=C3C(=NC(=NC3=O)CSc4ccc5c(c4)OCCO5)SC2)Cl |
| Molar mass | 442.02126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06975 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.346121 |
| InChI | InChI=1/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2391.585814 |
| Input SMILES | O=C1N=C(CSc2ccc3c(c2)OCCO3)N=C2C1=C(CS2)c1ccccc1Cl |
| Number of orbitals | 477 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H15ClN2O3S2/c22-15-4-2-1-3-13(15)14-10-29-21-19(14)20(25)23-18(24-21)11-28-12-5-6-16-17(9-12)27-8-7-26-16/h1-6,9H,7-8,10-11H2 |
| Total Energy | -2391.562707 |
| Entropy | 2.758712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2391.561763 |
| Standard InChI Key | InChIKey=MBCFRGUEKLRSIL-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][CH][C]1C2=C3C(=O)N=C(CS[C]4[CH][CH][C]5OCCO[C]5[CH]4)N=C3SC2 |
| SMILES | O=C1N=C(CS[C]2[CH][CH][C]3[C]([CH]2)OCCO3)N=C2C1=C(CS2)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2391.644014 |
| Thermal correction to Energy | 0.369228 |
| Thermal correction to Enthalpy | 0.370172 |
| Thermal correction to Gibbs energy | 0.287921 |
