| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)[C@@H]2C(=C(N=C3N2C(=CS3)/C=C(/N4CCCC4)\[O-])C(F)(F)F)C(=O)OC(C)C |
| Molar mass | 520.18817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.64198 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.556158 |
| InChI | InChI=1/C26H29F3N3O3S/c1-15(2)17-7-9-18(10-8-17)22-21(24(34)35-16(3)4)23(26(27,28)29)30-25-32(22)19(14-36-25)13-20(33)31-11-5-6-12-31/h7-10,13-16,22H,5-6,11-12H2,1-4H3/t22-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2084.702863 |
| Input SMILES | CC(OC(=O)C1=C(N=C2N([C@@H]1c1ccc(cc1)C(C)C)C(=CS2)/C=C(/N1CCCC1)\[O-])C(F)(F)F)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H29F3N3O3S/c1-15(2)17-7-9-18(10-8-17)22-21(24(34)35-16(3)4)23(26(27,28)29)30-25-32(22)19(14-36-25)13-20(33)31-11-5-6-12-31/h7-10,13-16,22H,5-6,11-12H2,1-4H3/t22-/m1/s1 |
| Total Energy | -2084.669899 |
| Entropy | 3.444407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2084.668955 |
| Standard InChI Key | InChIKey=RXJCPFFQKFISKQ-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC(C)OC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])N3CCCC3)N2[C@@H]1[C]4[CH][CH][C]([CH][CH]4)C(C)C)C(F)(F)F |
| SMILES | CC(OC(=O)[C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C](=CS2)[CH][C]([O])N1CCCC1)C(F)(F)F)C |
| Gibbs energy | -2084.77165 |
| Thermal correction to Energy | 0.589121 |
| Thermal correction to Enthalpy | 0.590065 |
| Thermal correction to Gibbs energy | 0.48737 |
