| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)c2csc3c2C(=O)N/C(=C\4/N=C[NH+]=N4)/N3 |
| Molar mass | 326.07117 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.87546 |
| Number of basis functions | 373 |
| Zero Point Vibrational Energy | 0.284026 |
| InChI | InChI=1/C15H12N5O2S/c1-22-9-4-2-8(3-5-9)10-6-23-15-11(10)14(21)18-13(19-15)12-16-7-17-20-12/h2-7H,1H3,(H,16,17)(H2,18,19,21)/f/h17-19H |
| Number of occupied orbitals | 84 |
| Energy at 0K | -1394.003238 |
| Input SMILES | COc1ccc(cc1)c1csc2c1C(=O)N/C(=C/1\N=[NH+]C=N1)/N2 |
| Number of orbitals | 373 |
| Number of virtual orbitals | 289 |
| Standard InChI | InChI=1S/C15H12N5O2S/c1-22-9-4-2-8(3-5-9)10-6-23-15-11(10)14(21)18-13(19-15)12-16-7-17-20-12/h2-7H,1H3,(H,16,17)(H2,18,19,21) |
| Total Energy | -1393.985807 |
| Entropy | 2.214959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1393.984863 |
| Standard InChI Key | InChIKey=VRVDOYRSDFADTB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C2=CS[C]3N[C](NC(=O)[C]23)[C]4[N][CH]N[N]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1=CS[C]2[C]1C(=O)[NH][C]([NH]2)[C]1[N][NH][CH][N]1 |
| Gibbs energy | -1394.050902 |
| Thermal correction to Energy | 0.301458 |
| Thermal correction to Enthalpy | 0.302402 |
| Thermal correction to Gibbs energy | 0.236363 |
