| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N[C@@]1([C@H]2[C@@H](NC1=O)N(C(=NC2=O)[O-])CCc3c[nH]c4c3cc(cc4)F)C(F)(F)F |
| Molar mass | 454.11384 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86868 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.377754 |
| InChI | InChI=1/C19H16F4N5O4/c1-8(29)27-18(19(21,22)23)13-14(25-16(18)31)28(17(32)26-15(13)30)5-4-9-7-24-12-3-2-10(20)6-11(9)12/h2-3,6-7,13-14,24H,4-5H2,1H3,(H,25,31)(H,27,29)/t13-,14-,18+/m0/s1/f/h25,27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1698.002295 |
| Input SMILES | CC(=O)N[C@]1(C(=O)N[C@@H]2[C@H]1C(=O)N=C(N2CCc1c[nH]c2c1cc(F)cc2)[O-])C(F)(F)F |
| Number of orbitals | 512 |
| Number of virtual orbitals | 395 |
| Standard InChI | InChI=1S/C19H16F4N5O4/c1-8(29)27-18(19(21,22)23)13-14(25-16(18)31)28(17(32)26-15(13)30)5-4-9-7-24-12-3-2-10(20)6-11(9)12/h2-3,6-7,13-14,24H,4-5H2,1H3,(H,25,31)(H,27,29)/t13-,14-,18+/m0/s1 |
| Total Energy | -1697.976155 |
| Entropy | 2.899111D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1697.975211 |
| Standard InChI Key | InChIKey=UYSKSDGYYFJERY-SUNYJGFJSA-N |
| Final Isomeric SMILES | CC(=O)N[C@@]1([C@H]2[C@@H](NC1=O)N(CCC3=CN[C]4[CH][CH][C](F)[CH][C]34)C(=O)[N]C2=O)C(F)(F)F |
| SMILES | CC(=O)N[C@]1(C(=O)N[C@@H]2[C@H]1[C](=O)[N][C](=O)N2CC[C]1=CN[C]2[C]1[CH][C]([CH][CH]2)F)C(F)(F)F |
| Gibbs energy | -1698.061648 |
| Thermal correction to Energy | 0.403894 |
| Thermal correction to Enthalpy | 0.404838 |
| Thermal correction to Gibbs energy | 0.318401 |
