| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)NC(=S)NNC(=S)Nc3ccc(cc3F)F |
| Molar mass | 494.03392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.9805 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.345613 |
| InChI | InChI=1/C18H16F2N7O2S3/c19-11-2-7-15(14(20)10-11)24-18(31)26-25-17(30)23-12-3-5-13(6-4-12)32(28,29)27-16-21-8-1-9-22-16/h1-10,23-26,30-31H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2611.651808 |
| Input SMILES | S=C(Nc1ccc(cc1)S(=O)(=O)[N-]c1ncccn1)NNC(=S)Nc1ccc(cc1F)F |
| Number of orbitals | 520 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C18H16F2N7O2S3/c19-11-2-7-15(14(20)10-11)24-18(31)26-25-17(30)23-12-3-5-13(6-4-12)32(28,29)27-16-21-8-1-9-22-16/h1-10,23-26,30-31H |
| Total Energy | -2611.625139 |
| Entropy | 3.175482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2611.624195 |
| Standard InChI Key | InChIKey=WKLRSPZMJQZMGR-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[N][CH][CH][CH][N]1)[C]2[CH][CH][C]([CH][CH]2)N[C](S)NN[C](S)N[C]3[CH][CH][C](F)[CH][C]3F |
| SMILES | S[C]([NH][C]1[CH][CH][C]([CH][CH]1)[S]([N][C]1[N][CH][CH][CH][N]1)([O])[O])NN[C]([NH][C]1[CH][CH][C]([CH][C]1F)F)S |
| Gibbs energy | -2611.718872 |
| Thermal correction to Energy | 0.372281 |
| Thermal correction to Enthalpy | 0.373226 |
| Thermal correction to Gibbs energy | 0.278549 |
