| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3cccc(c3)c4nncn4C |
| Molar mass | 397.12086 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.32202 |
| Number of basis functions | 462 |
| Zero Point Vibrational Energy | 0.395903 |
| InChI | InChI=1/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1624.437391 |
| Input SMILES | CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc1cccc(c1)c1nncn1C |
| Number of orbitals | 462 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H19N5O3S/c1-13(25)24-9-8-14-11-17(6-7-18(14)24)28(26,27)22-16-5-3-4-15(10-16)19-21-20-12-23(19)2/h3-7,10-12,22H,8-9H2,1-2H3 |
| Total Energy | -1624.414209 |
| Entropy | 2.711789D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1624.413264 |
| Standard InChI Key | InChIKey=NGAXKJDDTXIEBG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1C=N[N][C]1[C]2[CH][CH][CH][C]([CH]2)N[S](=O)(=O)[C]3[CH][CH][C]4[C]([CH]3)CCN4C(C)=O |
| SMILES | CC(=O)N1CC[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)[C]1[N][N]=CN1C |
| Gibbs energy | -1624.494116 |
| Thermal correction to Energy | 0.419086 |
| Thermal correction to Enthalpy | 0.420031 |
| Thermal correction to Gibbs energy | 0.339179 |
