| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](c1nnnn1Cc2ccccc2)[NH+](Cc3cc4cc(cc(c4[nH]c3=O)C)C)C5CCCC5 |
| Molar mass | 485.30289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13643 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.677793 |
| InChI | InChI=1/C29H43N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26,28-34,36H,4,8-10,13-14,18-19H2,1-3H3/t26-,28+,29+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1520.403979 |
| Input SMILES | CCC[C@@H](c1nnnn1Cc1ccccc1)[NH+](C1CCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H43N6O/c1-4-10-26(28-31-32-33-35(28)18-22-11-6-5-7-12-22)34(25-13-8-9-14-25)19-24-17-23-16-20(2)15-21(3)27(23)30-29(24)36/h5-7,11-12,15-17,25-26,28-34,36H,4,8-10,13-14,18-19H2,1-3H3/t26-,28+,29+/m0/s1 |
| Total Energy | -1520.372475 |
| Entropy | 3.306658D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1520.371531 |
| Standard InChI Key | InChIKey=KFYGVYCTGHCOLG-WIIGKZCBSA-N |
| Final Isomeric SMILES | CCC[C@@H]([C@@H]1NNNN1Cc2ccccc2)[NH](CC3=Cc4cc(C)cc(C)c4N[C@@H]3O)C5CCCC5 |
| SMILES | CCC[C@@H]([C@@H]1NNNN1Cc1ccccc1)[NH](C1CCCC1)CC1=Cc2cc(C)cc(c2N[C@@H]1O)C |
| Gibbs energy | -1520.470119 |
| Thermal correction to Energy | 0.709296 |
| Thermal correction to Enthalpy | 0.710241 |
| Thermal correction to Gibbs energy | 0.611652 |
