| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)Nc2c(c(ncn2)Nc3ccc(c(c3)Cl)F)[N+](=O)[O-])C |
| Molar mass | 423.17116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26215 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.477485 |
| InChI | InChI=1/C19H25ClFN6O2/c1-18(2)8-12(9-19(3,4)26-18)25-17-15(27(28)29)16(22-10-23-17)24-11-5-6-14(21)13(20)7-11/h5-7,10,12H,8-9,26H2,1-4H3,(H2,22,23,24,25)/f/h24-25H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1768.617028 |
| Input SMILES | [O-][N+](=O)c1c(ncnc1Nc1ccc(c(c1)Cl)F)NC1CC(C)(C)[NH2+]C(C1)(C)C |
| Number of orbitals | 489 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C19H25ClFN6O2/c1-18(2)8-12(9-19(3,4)26-18)25-17-15(27(28)29)16(22-10-23-17)24-11-5-6-14(21)13(20)7-11/h5-7,10,12H,8-9,26H2,1-4H3,(H2,22,23,24,25) |
| Total Energy | -1768.591498 |
| Entropy | 2.837766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.590554 |
| Standard InChI Key | InChIKey=YOMQCXQFFMNISM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1(C)CC(CC(C)(C)[NH2]1)N[C]2[N][CH][N][C](N[C]3[CH][CH][C](F)[C](Cl)[CH]3)[C]2N([O])[O] |
| SMILES | [O][N]([O])[C]1[C]([N][CH][N][C]1[NH]C1CC(C)(C)[NH2]C(C1)(C)C)[NH][C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -1768.675162 |
| Thermal correction to Energy | 0.503015 |
| Thermal correction to Enthalpy | 0.503959 |
| Thermal correction to Gibbs energy | 0.419351 |
