| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)c1ccc(cc1)/C=C/C(=[NH+]\CCN2CCC(CC2)[NH+](C)[C@@H]3CCCC[C@@H]3C)/O |
| Molar mass | 457.39064 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19385 |
| Number of basis functions | 593 |
| Zero Point Vibrational Energy | 0.811334 |
| InChI | InChI=1/C28H49N4O/c1-5-32(6-2)26-14-11-24(12-15-26)13-16-28(33)29-19-22-31-20-17-25(18-21-31)30(4)27-10-8-7-9-23(27)3/h11-16,23,25,27,29-30,32-33H,5-10,17-22H2,1-4H3/t23-,27+/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1379.901901 |
| Input SMILES | CC[NH+](c1ccc(cc1)/C=C/C(=[NH+]\CCN1CCC(CC1)[NH+]([C@@H]1CCCC[C@@H]1C)C)/O)CC |
| Number of orbitals | 593 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C28H49N4O/c1-5-32(6-2)26-14-11-24(12-15-26)13-16-28(33)29-19-22-31-20-17-25(18-21-31)30(4)27-10-8-7-9-23(27)3/h11-16,23,25,27,29-30,32-33H,5-10,17-22H2,1-4H3/t23-,27+/m0/s1 |
| Total Energy | -1379.868611 |
| Entropy | 3.506893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1379.867667 |
| Standard InChI Key | InChIKey=DFVSRVWISOQOEH-WNCULLNHSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C]1[CH][CH][C]([CH][CH]1)C=C[C](O)NCCN2CC[C@H](CC2)[NH](C)[C@@H]3CCCC[C@@H]3C |
| SMILES | CC[NH]([C]1[CH][CH][C]([CH][CH]1)/C=[CH][C]([NH]CCN1CC[C@H](CC1)[NH]([C@@H]1CCCC[C@@H]1C)C)[OH])CC |
| Gibbs energy | -1379.972225 |
| Thermal correction to Energy | 0.844624 |
| Thermal correction to Enthalpy | 0.845569 |
| Thermal correction to Gibbs energy | 0.741011 |
