| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/N=C/2\SS/C(=N\c3ccccc3)/C2 |
| Molar mass | 284.04419 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94406 |
| Number of basis functions | 317 |
| Zero Point Vibrational Energy | 0.252045 |
| InChI | InChI=1/C15H12N2S2/c1-3-7-12(8-4-1)16-14-11-15(19-18-14)17-13-9-5-2-6-10-13/h1-10H,11H2 |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1478.652729 |
| Input SMILES | c1ccc(cc1)/N=C/1\SS/C(=N\c2ccccc2)/C1 |
| Number of orbitals | 317 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C15H12N2S2/c1-3-7-12(8-4-1)16-14-11-15(19-18-14)17-13-9-5-2-6-10-13/h1-10H,11H2 |
| Total Energy | -1478.638298 |
| Entropy | 2.013819D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1478.637354 |
| Standard InChI Key | InChIKey=ZUGFERCZACHPGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)N=C2CC(SS2)=N[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | S1S/C(=N\[C]2[CH][CH][CH][CH][CH]2)/C/C/1=N/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1478.697396 |
| Thermal correction to Energy | 0.266476 |
| Thermal correction to Enthalpy | 0.26742 |
| Thermal correction to Gibbs energy | 0.207378 |
