| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1CN2CC(=O)N(C2=S)c3cccc(c3C)Cl |
| Molar mass | 350.03143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80175 |
| Number of basis functions | 372 |
| Zero Point Vibrational Energy | 0.302341 |
| InChI | InChI=1/C16H16ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7,21H,8-9H2,1-2H3 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -2052.610304 |
| Input SMILES | O=C1CN(C(=S)N1c1cccc(c1C)Cl)Cc1sccc1C |
| Number of orbitals | 372 |
| Number of virtual orbitals | 281 |
| Standard InChI | InChI=1S/C16H16ClN2OS2/c1-10-6-7-22-14(10)8-18-9-15(20)19(16(18)21)13-5-3-4-12(17)11(13)2/h3-7,21H,8-9H2,1-2H3 |
| Total Energy | -2052.590472 |
| Entropy | 2.450243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2052.589528 |
| Standard InChI Key | InChIKey=MLJUJONZZMGRTR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][CH][C]1N2[C](S)N(CC2=O)Cc3sccc3C |
| SMILES | O=C1C[N]([C](S)N1[C]1[CH][CH][CH][C]([C]1C)Cl)CC1=[C]([CH]=[CH]S1)C |
| Gibbs energy | -2052.662582 |
| Thermal correction to Energy | 0.322174 |
| Thermal correction to Enthalpy | 0.323118 |
| Thermal correction to Gibbs energy | 0.250063 |
