| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)N/N=C/CCc4ccccc4 |
| Molar mass | 438.2366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.23547 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.539644 |
| InChI | InChI=1/C21H28N9O2/c1-15-9-12-29(13-10-15)14-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,29H,5,8-10,12-14H2,1H3,(H2,22,26)(H,25,31)/b23-11+/f/h25H,22H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1450.413876 |
| Input SMILES | CC1CC[NH+](CC1)Cc1c(nnn1c1nonc1N)C(=O)N/N=C/CCc1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C21H28N9O2/c1-15-9-12-29(13-10-15)14-17-18(24-28-30(17)20-19(22)26-32-27-20)21(31)25-23-11-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,29H,5,8-10,12-14H2,1H3,(H2,22,26)(H,25,31)/b23-11+ |
| Total Energy | -1450.386259 |
| Entropy | 3.092470D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1450.385315 |
| Standard InChI Key | InChIKey=XJLGBTANBJABNL-FOKLQQMPSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](CC1)C[C]2[C]([N][N]N2[C]3[N]O[N][C]3N)[C]([O])N\N=C\CC[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@@H]1CC[NH](CC1)C[C]1[C]([N][N][N@]1[C]1[N]O[N][C]1N)[C]([NH]/N=C/CC[C]1[CH][CH][CH][CH][CH]1)[O] |
| Gibbs energy | -1450.477517 |
| Thermal correction to Energy | 0.567261 |
| Thermal correction to Enthalpy | 0.568205 |
| Thermal correction to Gibbs energy | 0.476003 |
