| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1CCNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccccc5 |
| Molar mass | 488.25493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17317 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.642326 |
| InChI | InChI=1/C29H34N3O4/c1-35-24-10-6-5-9-22(24)13-16-31-27(33)23-19-32(20-29(23)14-17-30-18-15-29)28(34)26-12-11-25(36-26)21-7-3-2-4-8-21/h2-12,23H,13-20,30H2,1H3,(H,31,33)/t23-/m1/s1/f/h31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1579.950785 |
| Input SMILES | COc1ccccc1CCNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H34N3O4/c1-35-24-10-6-5-9-22(24)13-16-31-27(33)23-19-32(20-29(23)14-17-30-18-15-29)28(34)26-12-11-25(36-26)21-7-3-2-4-8-21/h2-12,23H,13-20,30H2,1H3,(H,31,33)/t23-/m1/s1 |
| Total Energy | -1579.920481 |
| Entropy | 3.319235D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1579.919536 |
| Standard InChI Key | InChIKey=MEBYONKUCRFBBW-HSZRJFAPSA-N |
| Final Isomeric SMILES | COc1ccccc1CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccccc5 |
| SMILES | COc1ccccc1CCNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccccc1 |
| Gibbs energy | -1580.018499 |
| Thermal correction to Energy | 0.67263 |
| Thermal correction to Enthalpy | 0.673574 |
| Thermal correction to Gibbs energy | 0.574612 |
