| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H]1C(=CNN1c2ccc(nn2)[O-])C(=O)N3CCN(CC3)c4cccc(c4)Cl |
| Molar mass | 413.14928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.76091 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.439818 |
| InChI | InChI=1/C20H22ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3/t17-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1705.556595 |
| Input SMILES | CC[C@@H]1N(NC=C1C(=O)N1CCN(CC1)c1cccc(c1)Cl)c1ccc(nn1)[O-] |
| Number of orbitals | 483 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C20H22ClN6O2/c1-2-17-16(13-22-27(17)18-6-7-19(28)24-23-18)20(29)26-10-8-25(9-11-26)15-5-3-4-14(21)12-15/h3-7,12-13,17,22H,2,8-11H2,1H3/t17-/m0/s1 |
| Total Energy | -1705.532733 |
| Entropy | 2.762603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.531788 |
| Standard InChI Key | InChIKey=JQNKSBAVXOQRSM-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC[C@@H]1N(NC=C1C(=O)N2CCN(CC2)[C]3[CH][CH][CH][C](Cl)[CH]3)[C]4[N][N][C]([O])C=C4 |
| SMILES | CC[C@H]1C(=CN[N@@]1[C]1[CH]=[CH][C]([N][N]1)[O])C(=O)N1CC[N@](CC1)[C]1[CH][CH][CH][C]([CH]1)Cl |
| Gibbs energy | -1705.614155 |
| Thermal correction to Energy | 0.46368 |
| Thermal correction to Enthalpy | 0.464625 |
| Thermal correction to Gibbs energy | 0.382258 |
