| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(=O)c2ccccc2c(n1)CC(=O)N3CCCC[C@@H]3C[NH+]4CCCC4 |
| Molar mass | 369.22905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98841 |
| Number of basis functions | 463 |
| Zero Point Vibrational Energy | 0.526643 |
| InChI | InChI=1/C21H29N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16,24H,4-8,11-15H2,1H3/t16-/m1/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1178.935093 |
| Input SMILES | O=C(N1CCCC[C@@H]1C[NH+]1CCCC1)Cc1nn(C)c(=O)c2c1cccc2 |
| Number of orbitals | 463 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C21H29N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16,24H,4-8,11-15H2,1H3/t16-/m1/s1 |
| Total Energy | -1178.91204 |
| Entropy | 2.704377D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1178.911096 |
| Standard InChI Key | InChIKey=YLBXAGSWVCPDHH-MRXNPFEDSA-N |
| Final Isomeric SMILES | CN1N=C(CC(=O)N2CCCC[C@@H]2C[NH]3CCCC3)[C]4[CH][CH][CH][CH][C]4C1=O |
| SMILES | O=C(N1CCCC[C@@H]1C[NH]1CCCC1)CC1=NN(C)C(=O)[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1178.991727 |
| Thermal correction to Energy | 0.549696 |
| Thermal correction to Enthalpy | 0.55064 |
| Thermal correction to Gibbs energy | 0.470009 |
