| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1cccc(c1)[C@H]2C(=C(C(=O)N2c3nc4ccc(cc4s3)F)[O-])C(=O)c5cccs5 |
| Molar mass | 521.1005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52228 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.470442 |
| InChI | InChI=1/C27H22FN2O4S2/c1-2-3-4-12-34-18-8-5-7-16(14-18)23-22(24(31)20-9-6-13-35-20)25(32)26(33)30(23)27-29-19-11-10-17(28)15-21(19)36-27/h5-11,13-15,23H,2-4,12H2,1H3/t23-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2337.61393 |
| Input SMILES | CCCCCOc1cccc(c1)[C@@H]1N(c2nc3c(s2)cc(cc3)F)C(=O)C(=C1C(=O)c1cccs1)[O-] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C27H22FN2O4S2/c1-2-3-4-12-34-18-8-5-7-16(14-18)23-22(24(31)20-9-6-13-35-20)25(32)26(33)30(23)27-29-19-11-10-17(28)15-21(19)36-27/h5-11,13-15,23H,2-4,12H2,1H3/t23-/m0/s1 |
| Total Energy | -2337.583183 |
| Entropy | 3.368774D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2337.582238 |
| Standard InChI Key | InChIKey=XUNSQDFLDLHJLL-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCCCO[C]1[CH][CH][CH][C]([CH]1)[C@H]2[C](C(=O)C(=O)N2C3=N[C]4[CH][CH][C](F)[CH][C]4S3)C(=O)c5sccc5 |
| SMILES | CCCCCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)F)S2)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CS1)=O |
| Gibbs energy | -2337.682678 |
| Thermal correction to Energy | 0.501189 |
| Thermal correction to Enthalpy | 0.502133 |
| Thermal correction to Gibbs energy | 0.401694 |
