| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1N2C(=O)[C@H]3[C@@H]([NH2+][C@@]([C@@H]3C2=O)(CO)C(=O)[O-])c4ccccc4O |
| Molar mass | 396.13214 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83767 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.4192 |
| InChI | InChI=1/C21H20N2O6/c1-11-6-2-4-8-13(11)23-18(26)15-16(19(23)27)21(10-24,20(28)29)22-17(15)12-7-3-5-9-14(12)25/h2-9,15-17,24-25H,10,22H2,1H3/t15-,16+,17+,21-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1364.532107 |
| Input SMILES | OC[C@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)c1ccccc1C)c1ccccc1O)C(=O)[O-] |
| Number of orbitals | 475 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C21H20N2O6/c1-11-6-2-4-8-13(11)23-18(26)15-16(19(23)27)21(10-24,20(28)29)22-17(15)12-7-3-5-9-14(12)25/h2-9,15-17,24-25H,10,22H2,1H3/t15-,16+,17+,21-/m1/s1 |
| Total Energy | -1364.508505 |
| Entropy | 2.677679D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1364.507561 |
| Standard InChI Key | InChIKey=RDQDUFLVGLVTRR-MXTNKPTQSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2C(=O)[C@H]3[C@@H]([NH2][C@](CO)([C@@H]3C2=O)C([O])=O)[C]4[CH][CH][CH][CH][C]4O |
| SMILES | OC[C@]1([NH2][C@H]([C@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][CH][CH][C]1O)[C]([O])=O |
| Gibbs energy | -1364.587396 |
| Thermal correction to Energy | 0.442802 |
| Thermal correction to Enthalpy | 0.443746 |
| Thermal correction to Gibbs energy | 0.363911 |
