| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)OCc2nnc(n2CC=C)SCc3c(cccc3Cl)Cl |
| Molar mass | 433.07824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17916 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.412222 |
| InChI | InChI=1/C21H21Cl2N3OS/c1-3-12-26-20(13-27-16-10-8-15(4-2)9-11-16)24-25-21(26)28-14-17-18(22)6-5-7-19(17)23/h3,5-11H,1,4,12-14H2,2H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2361.679632 |
| Input SMILES | C=CCn1c(nnc1SCc1c(Cl)cccc1Cl)COc1ccc(cc1)CC |
| Number of orbitals | 474 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C21H21Cl2N3OS/c1-3-12-26-20(13-27-16-10-8-15(4-2)9-11-16)24-25-21(26)28-14-17-18(22)6-5-7-19(17)23/h3,5-11H,1,4,12-14H2,2H3 |
| Total Energy | -2361.653923 |
| Entropy | 3.019956D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2361.652979 |
| Standard InChI Key | InChIKey=HZLLLEHYRBYAIJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)OCC2=N[N][C](SC[C]3[C](Cl)[CH][CH][CH][C]3Cl)N2CC=C |
| SMILES | C=CCN1[C]([N][N]=C1CO[C]1[CH][CH][C]([CH][CH]1)CC)SC[C]1[C]([CH][CH][CH][C]1Cl)Cl |
| Gibbs energy | -2361.743019 |
| Thermal correction to Energy | 0.437931 |
| Thermal correction to Enthalpy | 0.438875 |
| Thermal correction to Gibbs energy | 0.348835 |
