| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c2c(cnc(c2nc1c3c(non3)N)c4ccccc4)OCCC[NH3+] |
| Molar mass | 380.1835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.8956 |
| Number of basis functions | 464 |
| Zero Point Vibrational Energy | 0.4421 |
| InChI | InChI=1/C19H22N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10H2,1,20H3,(H2,21,25)/f/h21H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1262.416298 |
| Input SMILES | CCn1c(nc2c1c(OCCC[NH3+])cnc2c1ccccc1)c1nonc1N |
| Number of orbitals | 464 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H22N7O2/c1-2-26-17-13(27-10-6-9-20)11-22-14(12-7-4-3-5-8-12)15(17)23-19(26)16-18(21)25-28-24-16/h3-5,7-8,11H,2,6,9-10H2,1,20H3,(H2,21,25) |
| Total Energy | -1262.392434 |
| Entropy | 2.723092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1262.39149 |
| Standard InChI Key | InChIKey=FYSJBCDTJAAPJR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]([N][C]2[C]([N][CH][C](OCCC[NH3])[C]12)[C]3[CH][CH][CH][CH][CH]3)[C]4[N]O[N][C]4N |
| SMILES | CCN1[C]([N][C]2[C]1[C]([CH][N][C]2[C]1[CH][CH][CH][CH][CH]1)OCCC[NH3])[C]1[N]O[N][C]1N |
| Gibbs energy | -1262.472679 |
| Thermal correction to Energy | 0.465964 |
| Thermal correction to Enthalpy | 0.466908 |
| Thermal correction to Gibbs energy | 0.385719 |
