| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](CNC(=O)C1CCN(CC1)C(=O)NC(C)C)[NH+]2CCc3ccccc3C2 |
| Molar mass | 401.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.40639 |
| Number of basis functions | 509 |
| Zero Point Vibrational Energy | 0.635448 |
| InChI | InChI=1/C23H37N4O2/c1-4-21(27-14-9-18-7-5-6-8-20(18)16-27)15-24-22(28)19-10-12-26(13-11-19)23(29)25-17(2)3/h5-8,17,19,21,27H,4,9-16H2,1-3H3,(H,24,28)(H,25,29)/t21-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1259.270604 |
| Input SMILES | CC[C@H]([NH+]1CCc2c(C1)cccc2)CNC(=O)C1CCN(CC1)C(=O)NC(C)C |
| Number of orbitals | 509 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C23H37N4O2/c1-4-21(27-14-9-18-7-5-6-8-20(18)16-27)15-24-22(28)19-10-12-26(13-11-19)23(29)25-17(2)3/h5-8,17,19,21,27H,4,9-16H2,1-3H3,(H,24,28)(H,25,29)/t21-/m0/s1 |
| Total Energy | -1259.243236 |
| Entropy | 3.002650D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1259.242292 |
| Standard InChI Key | InChIKey=REVGCZOLUJWHQO-NRFANRHFSA-N |
| Final Isomeric SMILES | CC[C@@H](CNC(=O)C1CCN(CC1)C(=O)NC(C)C)[NH]2CC[C]3[CH][CH][CH][CH][C]3C2 |
| SMILES | CC[C@H]([NH]1CC[C]2[C]([CH][CH][CH][CH]2)C1)CNC(=O)C1CCN(CC1)C(=O)NC(C)C |
| Gibbs energy | -1259.331816 |
| Thermal correction to Energy | 0.662817 |
| Thermal correction to Enthalpy | 0.663761 |
| Thermal correction to Gibbs energy | 0.574237 |
