| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](C[C@@H](COCc1ccco1)O)CC(=O)N2CCc3c(ccs3)[C@@H]2COc4ccc(c |
| Molar mass | 517.21725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77944 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.631676 |
| InChI | InChI=1/C27H34FN2O5S/c1-2-11-29(15-21(31)17-33-18-23-4-3-13-34-23)16-27(32)30-12-9-26-24(10-14-36-26)25(30)19-35-22-7-5-20(28)6-8-22/h3-8,10,13-14,21,25,29,31H,2,9,11-12,15-19H2,1H3/t21-,25-/m0/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2021.517884 |
| Input SMILES | CCC[NH+](CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1)F)ccs2)C[C@@H](COCc1ccco1)O |
| Number of orbitals | 612 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H34FN2O5S/c1-2-11-29(15-21(31)17-33-18-23-4-3-13-34-23)16-27(32)30-12-9-26-24(10-14-36-26)25(30)19-35-22-7-5-20(28)6-8-22/h3-8,10,13-14,21,25,29,31H,2,9,11-12,15-19H2,1H3/t21-,25-/m0/s1 |
| Total Energy | -2021.485175 |
| Entropy | 3.565957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.484231 |
| Standard InChI Key | InChIKey=XFDNGWOVBPPCAB-OFVILXPXSA-N |
| Final Isomeric SMILES | CCC[NH](C[C@H](O)COCc1occc1)CC(=O)N2CCc3sccc3[C@@H]2COc4ccc(F)cc4 |
| SMILES | CCC[NH](CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1)F)ccs2)C[C@@H](COCc1ccco1)O |
| Gibbs energy | -2021.59055 |
| Thermal correction to Energy | 0.664385 |
| Thermal correction to Enthalpy | 0.66533 |
| Thermal correction to Gibbs energy | 0.55901 |
