| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@H]1c3ccccc3C)C(=CS2)/C=C(/N4CCCC4)\[O-])C(F)(F)F |
| Molar mass | 478.14122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.74348 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.465979 |
| InChI | InChI=1/C23H23F3N3O3S/c1-3-32-21(31)18-19(16-9-5-4-8-14(16)2)29-15(12-17(30)28-10-6-7-11-28)13-33-22(29)27-20(18)23(24,25)26/h4-5,8-9,12-13,19H,3,6-7,10-11H2,1-2H3/t19-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1967.680592 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@H]1c1ccccc1C)C(=CS2)/C=C(/N1CCCC1)\[O-])C(F)(F)F |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H23F3N3O3S/c1-3-32-21(31)18-19(16-9-5-4-8-14(16)2)29-15(12-17(30)28-10-6-7-11-28)13-33-22(29)27-20(18)23(24,25)26/h4-5,8-9,12-13,19H,3,6-7,10-11H2,1-2H3/t19-/m0/s1 |
| Total Energy | -1967.651481 |
| Entropy | 3.141908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1967.650537 |
| Standard InChI Key | InChIKey=NWUNGICJFJYWAA-IBGZPJMESA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C([N][C]2SC=C([CH][C]([O])N3CCCC3)N2[C@H]1[C]4[CH][CH][CH][CH][C]4C)C(F)(F)F |
| SMILES | CCOC(=O)C1=[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][CH][C]1C)[C](=CS2)[CH][C]([O])N1CCCC1)C(F)(F)F |
| Gibbs energy | -1967.744213 |
| Thermal correction to Energy | 0.49509 |
| Thermal correction to Enthalpy | 0.496035 |
| Thermal correction to Gibbs energy | 0.402358 |
