| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H](CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)[NH+]4CCCC4)Cl |
| Molar mass | 476.17747 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42896 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.573389 |
| InChI | InChI=1/C24H31ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23,27H,1,4-7,14-18H2,(H,26,29)/t23-/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2171.009328 |
| Input SMILES | O=C(c1ccc(cc1)S(=O)(=O)N1CCCCC1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C24H31ClN3O3S/c25-22-9-3-2-8-21(22)23(27-14-6-7-15-27)18-26-24(29)19-10-12-20(13-11-19)32(30,31)28-16-4-1-5-17-28/h2-3,8-13,23,27H,1,4-7,14-18H2,(H,26,29)/t23-/m1/s1 |
| Total Energy | -2170.981523 |
| Entropy | 3.093544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2170.980579 |
| Standard InChI Key | InChIKey=PJGKVFRIRQIYFY-HSZRJFAPSA-N |
| Final Isomeric SMILES | [O][C](NC[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH]2CCCC2)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCCC4 |
| SMILES | [O][C]([C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCCC1)NC[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH]1CCCC1 |
| Gibbs energy | -2171.072813 |
| Thermal correction to Energy | 0.601195 |
| Thermal correction to Enthalpy | 0.602139 |
| Thermal correction to Gibbs energy | 0.509905 |
