| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(=O)c(c(oc2c(c1O)C[NH+]3CCCC[C@H]3CC)C(F)(F)F)c4nc5ccccc5s4 |
| Molar mass | 517.17727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45806 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.554874 |
| InChI | InChI=1/C27H28F3N2O3S/c1-3-15-13-17-23(34)21(26-31-19-10-5-6-11-20(19)36-26)25(27(28,29)30)35-24(17)18(22(15)33)14-32-12-8-7-9-16(32)4-2/h5-6,10-11,13,16,32-33H,3-4,7-9,12,14H2,1-2H3/t16-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2067.339803 |
| Input SMILES | CC[C@@H]1CCCC[NH+]1Cc1c(O)c(CC)cc2c1oc(c(c2=O)c1nc2c(s1)cccc2)C(F)(F)F |
| Number of orbitals | 600 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H28F3N2O3S/c1-3-15-13-17-23(34)21(26-31-19-10-5-6-11-20(19)36-26)25(27(28,29)30)35-24(17)18(22(15)33)14-32-12-8-7-9-16(32)4-2/h5-6,10-11,13,16,32-33H,3-4,7-9,12,14H2,1-2H3/t16-/m1/s1 |
| Total Energy | -2067.309077 |
| Entropy | 3.273151D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2067.308133 |
| Standard InChI Key | InChIKey=BBGOLBPPQJGXNY-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC[C]1[CH][C]2[C](OC(=C(C2=O)C3=N[C]4[CH][CH][CH][CH][C]4S3)C(F)(F)F)[C](C[NH]5CCCC[C@H]5CC)[C]1O |
| SMILES | CC[C@@H]1CCCC[NH]1C[C]1[C]2[C]([CH][C]([C]1O)CC)C(=O)C(=C(O2)C(F)(F)F)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -2067.405722 |
| Thermal correction to Energy | 0.5856 |
| Thermal correction to Enthalpy | 0.586544 |
| Thermal correction to Gibbs energy | 0.488955 |
