| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(c(cn1)NC(=O)Cn2c(c(c(n2)C(F)(F)F)Br)C3CC3)C(=O)N4CCOCC4 |
| Molar mass | 518.08888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73209 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.452807 |
| InChI | InChI=1/C19H22BrF3N6O3/c1-2-28-16(18(31)27-5-7-32-8-6-27)12(9-24-28)25-13(30)10-29-15(11-3-4-11)14(20)17(26-29)19(21,22)23/h9,11H,2-8,10H2,1H3,(H,25,30)/f/h25H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4151.286405 |
| Input SMILES | CCn1ncc(c1C(=O)N1CCOCC1)NC(=O)Cn1nc(c(c1C1CC1)Br)C(F)(F)F |
| Number of orbitals | 539 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C19H22BrF3N6O3/c1-2-28-16(18(31)27-5-7-32-8-6-27)12(9-24-28)25-13(30)10-29-15(11-3-4-11)14(20)17(26-29)19(21,22)23/h9,11H,2-8,10H2,1H3,(H,25,30) |
| Total Energy | -4151.257782 |
| Entropy | 3.208888D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4151.256838 |
| Standard InChI Key | InChIKey=KKPXOHBCQDQWRR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[N][CH][C](NC(=O)CN2[N][C]([C](Br)[C]2C3CC3)C(F)(F)F)[C]1C(=O)N4CCOCC4 |
| SMILES | CC[N]1[N][CH][C]([C]1C(=O)N1CCOCC1)NC(=O)C[N]1[N][C]([C]([C]1C1CC1)Br)C(F)(F)F |
| Gibbs energy | -4151.352511 |
| Thermal correction to Energy | 0.481431 |
| Thermal correction to Enthalpy | 0.482375 |
| Thermal correction to Gibbs energy | 0.386702 |
