| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n2ccccc2n1)C(=O)C3=C(C(=O)N([C@H]3c4cccc(c4)OCCC(C)C)CCCOC)[O-] |
| Molar mass | 490.2342 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02922 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.602712 |
| InChI | InChI=1/C28H32N3O5/c1-18(2)12-16-36-21-10-7-9-20(17-21)25-23(27(33)28(34)31(25)14-8-15-35-4)26(32)24-19(3)29-22-11-5-6-13-30(22)24/h5-7,9-11,13,17-18,25H,8,12,14-16H2,1-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1616.035797 |
| Input SMILES | COCCCN1[C@@H](c2cccc(c2)OCCC(C)C)C(=C(C1=O)[O-])C(=O)c1c(C)nc2n1cccc2 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H32N3O5/c1-18(2)12-16-36-21-10-7-9-20(17-21)25-23(27(33)28(34)31(25)14-8-15-35-4)26(32)24-19(3)29-22-11-5-6-13-30(22)24/h5-7,9-11,13,17-18,25H,8,12,14-16H2,1-4H3/t25-/m0/s1 |
| Total Energy | -1616.002653 |
| Entropy | 3.501291D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.001709 |
| Standard InChI Key | InChIKey=JVMFDPOGVOKMSK-VWLOTQADSA-N |
| Final Isomeric SMILES | COCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)OCCC(C)C)[C]([C]([O])C3=C(C)[N][C]4C=CC=CN34)C(=O)C1=O |
| SMILES | COCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)OCCC(C)C)[C]([C](=O)C1=O)[C]([O])C1=[C]([N][C]2[CH]=[CH][CH]=CN12)C |
| Gibbs energy | -1616.1061 |
| Thermal correction to Energy | 0.635855 |
| Thermal correction to Enthalpy | 0.6368 |
| Thermal correction to Gibbs energy | 0.532409 |
