| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N([C@@H]3c4ccccc4F)c5nc6ccc(cc6s5)F)[O-] |
| Molar mass | 503.08771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52255 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.413691 |
| InChI | InChI=1/C27H17F2N2O4S/c1-13-10-15-11-14(6-9-20(15)35-13)24(32)22-23(17-4-2-3-5-18(17)29)31(26(34)25(22)33)27-30-19-8-7-16(28)12-21(19)36-27/h2-9,11-13,23H,10H2,1H3/t13-,23+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2036.709675 |
| Input SMILES | C[C@H]1Cc2c(O1)ccc(c2)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccccc1F)c1sc2c(n1)ccc(c2)F |
| Number of orbitals | 578 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C27H17F2N2O4S/c1-13-10-15-11-14(6-9-20(15)35-13)24(32)22-23(17-4-2-3-5-18(17)29)31(26(34)25(22)33)27-30-19-8-7-16(28)12-21(19)36-27/h2-9,11-13,23H,10H2,1H3/t13-,23+/m0/s1 |
| Total Energy | -2036.682207 |
| Entropy | 3.040449D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2036.681263 |
| Standard InChI Key | InChIKey=PVRCEDUGUAPPIP-ZAMGYDSWSA-N |
| Final Isomeric SMILES | C[C@H]1C[C]2[CH][C]([CH][CH][C]2O1)C(=O)[C]3[C@@H]([C]4[CH][CH][CH][CH][C]4F)N(C(=O)C3=O)C5=N[C]6[CH][CH][C](F)[CH][C]6S5 |
| SMILES | C[C@H]1C[C]2[C]([CH][CH][C]([CH]2)[C]([C]2[C](=O)C(=O)N([C@@H]2[C]2[CH][CH][CH][CH][C]2F)C2=N[C]3[C]([CH][C]([CH][CH]3)F)S2)=O)O1 |
| Gibbs energy | -2036.771914 |
| Thermal correction to Energy | 0.441159 |
| Thermal correction to Enthalpy | 0.442103 |
| Thermal correction to Gibbs energy | 0.351452 |
