| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)c3cccc(c3O)OC)C(=O)N(C2=O)c4ccc(cc4)Cl)C(=O)[O-] |
| Molar mass | 472.14011 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96312 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.499155 |
| InChI | InChI=1/C24H25ClN2O6/c1-12(2)11-24(23(31)32)18-17(19(26-24)15-5-4-6-16(33-3)20(15)28)21(29)27(22(18)30)14-9-7-13(25)8-10-14/h4-10,12,17-19,28H,11,26H2,1-3H3/t17-,18+,19-,24+/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1940.435162 |
| Input SMILES | COc1cccc(c1O)[C@@H]1[NH2+][C@@]([C@@H]2[C@@H]1C(=O)N(C2=O)c1ccc(cc1)Cl)(CC(C)C)C(=O)[O-] |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H25ClN2O6/c1-12(2)11-24(23(31)32)18-17(19(26-24)15-5-4-6-16(33-3)20(15)28)21(29)27(22(18)30)14-9-7-13(25)8-10-14/h4-10,12,17-19,28H,11,26H2,1-3H3/t17-,18+,19-,24+/m0/s1 |
| Total Energy | -1940.406793 |
| Entropy | 3.025960D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1940.405849 |
| Standard InChI Key | InChIKey=JFDZPAYMMUFMHP-UAKAABGRSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]2[NH2][C@](CC(C)C)([C@@H]3[C@@H]2C(=O)N([C]4[CH][CH][C](Cl)[CH][CH]4)C3=O)C([O])=O |
| SMILES | CO[C]1[CH][CH][CH][C]([C]1O)[C@@H]1[NH2][C@@]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)Cl)(CC(C)C)[C]([O])=O |
| Gibbs energy | -1940.496068 |
| Thermal correction to Energy | 0.527524 |
| Thermal correction to Enthalpy | 0.528468 |
| Thermal correction to Gibbs energy | 0.438249 |
