| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1c2ccccc2C(=S)N[P@@]1(=S)S |
| Molar mass | 259.96655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95167 |
| Number of basis functions | 244 |
| Zero Point Vibrational Energy | 0.176517 |
| InChI | InChI=1/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14)/f/h9,13H |
| Number of occupied orbitals | 67 |
| Energy at 0K | -1950.212412 |
| Input SMILES | S=C1N[P@@](=S)(S)N(c2c1cccc2)C |
| Number of orbitals | 244 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C8H9N2PS3/c1-10-7-5-3-2-4-6(7)8(12)9-11(10,13)14/h2-5H,1H3,(H2,9,12,13,14) |
| Total Energy | -1950.199544 |
| Entropy | 1.827100D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1950.1986 |
| Standard InChI Key | InChIKey=NYPNGKGGYUYEGN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][CH][CH][C]2C(=S)N[P]1(S)=S |
| SMILES | CN1[C]2[CH][CH][CH][CH][C]2C(=S)N[P@@]1(=S)S |
| Gibbs energy | -1950.253075 |
| Thermal correction to Energy | 0.189385 |
| Thermal correction to Enthalpy | 0.190329 |
| Thermal correction to Gibbs energy | 0.135854 |
