| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nccn1Cc2ccc(cc2)[N-]S(=O)(=O)c3c(n(c[nH+]3)C)Cl |
| Molar mass | 365.07132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.03411 |
| Number of basis functions | 400 |
| Zero Point Vibrational Energy | 0.330275 |
| InChI | InChI=1/C15H16ClN5O2S/c1-11-17-7-8-21(11)9-12-3-5-13(6-4-12)19-24(22,23)15-14(16)20(2)10-18-15/h3-8,10,18H,9H2,1-2H3 |
| Number of occupied orbitals | 95 |
| Energy at 0K | -1855.808127 |
| Input SMILES | Cn1c[nH+]c(c1Cl)S(=O)(=O)[N-]c1ccc(cc1)Cn1ccnc1C |
| Number of orbitals | 400 |
| Number of virtual orbitals | 305 |
| Standard InChI | InChI=1S/C15H16ClN5O2S/c1-11-17-7-8-21(11)9-12-3-5-13(6-4-12)19-24(22,23)15-14(16)20(2)10-18-15/h3-8,10,18H,9H2,1-2H3 |
| Total Energy | -1855.787143 |
| Entropy | 2.612745D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1855.786199 |
| Standard InChI Key | InChIKey=JOXWKPQHKOSTFA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N]C=CN1C[C]2[CH][CH][C]([CH][CH]2)[N][S]([O])(=O)C3=C(Cl)N(C)[CH]N3 |
| SMILES | [Cl][C]1=C([NH][CH][N]1C)[S@]([N][C]1[CH][CH][C]([CH][CH]1)C[N]1[C]([N][CH]=C1)C)([O])=O |
| Gibbs energy | -1855.864098 |
| Thermal correction to Energy | 0.351258 |
| Thermal correction to Enthalpy | 0.352203 |
| Thermal correction to Gibbs energy | 0.274304 |
