| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc2ccccc2 |
| Molar mass | 383.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60718 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.501124 |
| InChI | InChI=1/C21H27N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12,25H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27)/f/h23-24H,22H2 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1252.714101 |
| Input SMILES | CCCC[NH+](CC(=O)N)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C21H27N4O3/c1-2-3-13-25(14-19(22)26)15-20(27)24-18-12-8-7-11-17(18)21(28)23-16-9-5-4-6-10-16/h4-12,25H,2-3,13-15H2,1H3,(H2,22,26)(H,23,28)(H,24,27) |
| Total Energy | -1252.688201 |
| Entropy | 2.966493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1252.687256 |
| Standard InChI Key | InChIKey=PIWSRYNBPLCLBO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[NH](CC(N)=O)CC(=O)N[C]1[CH][CH][CH][CH][C]1C(=O)N[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | CCCC[NH](C[C]([NH][C]1[CH][CH][CH][CH][C]1C(=O)N[C]1[CH][CH][CH][CH][CH]1)=O)C[C]([NH2])=O |
| Gibbs energy | -1252.775702 |
| Thermal correction to Energy | 0.527025 |
| Thermal correction to Enthalpy | 0.527969 |
| Thermal correction to Gibbs energy | 0.439523 |
