| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccnc1C(CNc2ccc(c(c2F)CC(=O)NCCONC(=[NH2+])N)C#N)(F)F |
| Molar mass | 450.18653 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75929 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.467527 |
| InChI | InChI=1/C20H23F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29-30H,7-9,11,25-26H2,1H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1599.277142 |
| Input SMILES | N#Cc1ccc(c(c1CC(=O)NCCONC(=[NH2+])N)F)NCC(c1ncccc1C)(F)F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C20H23F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29-30H,7-9,11,25-26H2,1H3,(H,27,31) |
| Total Energy | -1599.247922 |
| Entropy | 3.149556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1599.246977 |
| Standard InChI Key | InChIKey=UFNCPMAEAMKGIS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][N][C]1C(F)(F)CN[C]2[CH][CH][C](C#N)[C](CC(=O)NCCON[C](N)N)[C]2F |
| SMILES | N#C[C]1[CH][CH][C]([C]([C]1CC(=O)NCCON[C]([NH2])[NH2])F)NCC([C]1[N][CH][CH][CH][C]1C)(F)F |
| Gibbs energy | -1599.340881 |
| Thermal correction to Energy | 0.496748 |
| Thermal correction to Enthalpy | 0.497692 |
| Thermal correction to Gibbs energy | 0.403789 |
