| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)C[NH+](Cc2c(cccc2Cl)F)C3CC3)C |
| Molar mass | 482.16804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.331 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.54934 |
| InChI | InChI=1/C23H30ClFN3O3S/c1-4-28(5-2)32(30,31)18-12-9-16(3)22(13-18)26-23(29)15-27(17-10-11-17)14-19-20(24)7-6-8-21(19)25/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3,(H,26,29)/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2231.945214 |
| Input SMILES | CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)C[NH+](C1CC1)Cc1c(F)cccc1Cl)C)CC |
| Number of orbitals | 548 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H30ClFN3O3S/c1-4-28(5-2)32(30,31)18-12-9-16(3)22(13-18)26-23(29)15-27(17-10-11-17)14-19-20(24)7-6-8-21(19)25/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3,(H,26,29) |
| Total Energy | -2231.91432 |
| Entropy | 3.356062D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2231.913376 |
| Standard InChI Key | InChIKey=AGJLXIYYPMWHGP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[S](=O)(=O)[C]1[CH][CH][C](C)[C]([CH]1)NC(=O)C[NH](C[C]2[C](F)[CH][CH][CH][C]2Cl)C3CC3 |
| SMILES | CCN(S(=O)(=O)[C]1[CH][CH][C]([C]([CH]1)NC(=O)C[NH](C1CC1)C[C]1[C]([CH][CH][CH][C]1Cl)F)C)CC |
| Gibbs energy | -2232.013437 |
| Thermal correction to Energy | 0.580234 |
| Thermal correction to Enthalpy | 0.581178 |
| Thermal correction to Gibbs energy | 0.481117 |
