| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CCCN\2C(=O)C[C@@H](S/C2=N\c3ccc(cc3)F)C(=O)Nc4ccc(cc4)C(=O)[O-] |
| Molar mass | 504.13933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89044 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.489985 |
| InChI | InChI=1/C27H23FN3O4S/c28-20-10-14-22(15-11-20)30-27-31(16-4-7-18-5-2-1-3-6-18)24(32)17-23(36-27)25(33)29-21-12-8-19(9-13-21)26(34)35/h1-3,5-6,8-15,23H,4,7,16-17H2,(H,29,33)/t23-/m1/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1995.175968 |
| Input SMILES | O=C([C@H]1CC(=O)N(/C(=N/c2ccc(cc2)F)/S1)CCCc1ccccc1)Nc1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C27H23FN3O4S/c28-20-10-14-22(15-11-20)30-27-31(16-4-7-18-5-2-1-3-6-18)24(32)17-23(36-27)25(33)29-21-12-8-19(9-13-21)26(34)35/h1-3,5-6,8-15,23H,4,7,16-17H2,(H,29,33)/t23-/m1/s1 |
| Total Energy | -1995.145939 |
| Entropy | 3.429113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1995.144995 |
| Standard InChI Key | InChIKey=PPIJEJRSJQYZSO-HSZRJFAPSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)N=C2S[C@H](CC(=O)N2CCC[C]3[CH][CH][CH][CH][CH]3)C(=O)N[C]4[CH][CH][C]([CH][CH]4)[C](=O)=O |
| SMILES | O=C([C@H]1CC(=O)N(/C(=N/[C]2[CH][CH][C]([CH][CH]2)F)/S1)CCC[C]1[CH][CH][CH][CH][CH]1)N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -1995.247234 |
| Thermal correction to Energy | 0.520014 |
| Thermal correction to Enthalpy | 0.520959 |
| Thermal correction to Gibbs energy | 0.418719 |
