| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c2ccccc2Cl)NC(=O)C(C)(C)C |
| Molar mass | 479.11559 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.08309 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.469736 |
| InChI | InChI=1/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t13-/m0/s1/f/h23-25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2257.834429 |
| Input SMILES | O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)c1cccc(c1)S(=O)(=O)[N-]c1ccccc1Cl |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H24ClN4O5S/c1-13(23-20(29)21(2,3)4)18(27)24-25-19(28)14-8-7-9-15(12-14)32(30,31)26-17-11-6-5-10-16(17)22/h5-13H,1-4H3,(H,23,29)(H,24,27)(H,25,28)/t13-/m0/s1 |
| Total Energy | -2257.804053 |
| Entropy | 3.372900D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2257.803109 |
| Standard InChI Key | InChIKey=JWSOOUQYUCYJTL-ZDUSSCGKSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C]1[CH][CH][CH][C]([CH]1)[S]([O])([O])[N][C]2[CH][CH][CH][CH][C]2Cl |
| SMILES | O=C([C@@H](NC(=O)C(C)(C)C)C)NNC(=O)[C]1[CH][CH][CH][C]([CH]1)[S]([N][C]1[CH][CH][CH][CH][C]1Cl)([O])[O] |
| Gibbs energy | -2257.903672 |
| Thermal correction to Energy | 0.500112 |
| Thermal correction to Enthalpy | 0.501056 |
| Thermal correction to Gibbs energy | 0.400493 |
