| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=C([C@H](N2C(=CSC2=N1)/C=C(/N3CCC[C@@H](C3)C(=O)OCC)\[O-])c4ccc(cc4)F)C(=O)OC |
| Molar mass | 514.1812 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.22049 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.560901 |
| InChI | InChI=1/C26H29FN3O5S/c1-4-20-22(25(33)34-3)23(16-8-10-18(27)11-9-16)30-19(15-36-26(30)28-20)13-21(31)29-12-6-7-17(14-29)24(32)35-5-2/h8-11,13,15,17,23H,4-7,12,14H2,1-3H3/t17-,23+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2035.551209 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C1=CSC2=NC(=C([C@H](N12)c1ccc(cc1)F)C(=O)OC)CC)/[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29FN3O5S/c1-4-20-22(25(33)34-3)23(16-8-10-18(27)11-9-16)30-19(15-36-26(30)28-20)13-21(31)29-12-6-7-17(14-29)24(32)35-5-2/h8-11,13,15,17,23H,4-7,12,14H2,1-3H3/t17-,23+/m0/s1 |
| Total Energy | -2035.518396 |
| Entropy | 3.461412D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2035.517452 |
| Standard InChI Key | InChIKey=SINZEOYDUTUAOL-GAJHUEQPSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([O])[CH]C2=CS[C]3[N][C](CC)[C]([C@@H]([C]4[CH][CH][C](F)[CH][CH]4)N23)C(=O)OC |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([CH][C]1=CS[C]2[N]1[C@H]([C]1[CH][CH][C]([CH][CH]1)F)[C]([C]([N]2)CC)[C](=O)OC)[O] |
| Gibbs energy | -2035.620654 |
| Thermal correction to Energy | 0.593714 |
| Thermal correction to Enthalpy | 0.594658 |
| Thermal correction to Gibbs energy | 0.491456 |
