| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc2ccccc2)Cc3cc4cc(c(cc4[nH]c3=O)C)C |
| Molar mass | 487.31854 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12582 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.69823 |
| InChI | InChI=1/C29H43N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26-27,31-34H,7,11,14-15,19H2,1-6H3,(H,30,36)/t26-,27+/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1521.54845 |
| Input SMILES | CCC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cc(C)c(cc2[nH]c1=O)C)CCc1ccccc1 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C29H43N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26-27,31-34H,7,11,14-15,19H2,1-6H3,(H,30,36)/t26-,27+/m1/s1 |
| Total Energy | -1521.515334 |
| Entropy | 3.431662D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.51439 |
| Standard InChI Key | InChIKey=IHJJFMSPCDHDDU-SXOMAYOGSA-N |
| Final Isomeric SMILES | CCC[C@H]([C@H]1NNNN1C(C)(C)C)[NH](CCc2ccccc2)CC3=Cc4cc(C)c(C)cc4NC3=O |
| SMILES | CCC[C@H]([C@H]1NNNN1C(C)(C)C)[NH](Cc1cc2cc(C)c(cc2[nH]c1=O)C)CCc1ccccc1 |
| Gibbs energy | -1521.616705 |
| Thermal correction to Energy | 0.731346 |
| Thermal correction to Enthalpy | 0.73229 |
| Thermal correction to Gibbs energy | 0.629975 |
