| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](C(=O)NC[C@@H](c1ccccc1)[NH+]2CCCC2)NC3=NS(=O)(=O)c4c3cccc4 |
| Molar mass | 469.22734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55304 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.604993 |
| InChI | InChI=1/C25H33N4O3S/c1-2-3-14-21(27-24-20-13-7-8-15-23(20)33(31,32)28-24)25(30)26-18-22(29-16-9-10-17-29)19-11-5-4-6-12-19/h4-8,11-13,15,21-22,29H,2-3,9-10,14,16-18H2,1H3,(H,26,30)(H,27,28)/t21-,22+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1804.982918 |
| Input SMILES | CCCC[C@H](C(=O)NC[C@H]([NH+]1CCCC1)c1ccccc1)NC1=NS(=O)(=O)c2c1cccc2 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O3S/c1-2-3-14-21(27-24-20-13-7-8-15-23(20)33(31,32)28-24)25(30)26-18-22(29-16-9-10-17-29)19-11-5-4-6-12-19/h4-8,11-13,15,21-22,29H,2-3,9-10,14,16-18H2,1H3,(H,26,30)(H,27,28)/t21-,22+/m1/s1 |
| Total Energy | -1804.953139 |
| Entropy | 3.224149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.952194 |
| Standard InChI Key | InChIKey=OEMMPCJHDVPLJX-YADHBBJMSA-N |
| Final Isomeric SMILES | CCCC[C@@H](N[C]1[N][S](=O)(=O)[C]2[CH][CH][CH][CH][C]12)C(=O)NC[C@@H]([C]3[CH][CH][CH][CH][CH]3)[NH]4CCCC4 |
| SMILES | CCCC[C@H](C(=O)NC[C@@H]([C]1[CH][CH][CH][CH][CH]1)[NH]1CCCC1)[NH][C]1[N]S(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1805.048322 |
| Thermal correction to Energy | 0.634772 |
| Thermal correction to Enthalpy | 0.635716 |
| Thermal correction to Gibbs energy | 0.539589 |
