| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1CC[NH+](CC1=O)Cc2ccc(cc2)c3[nH]c(=O)cc(n3)CCn4cccn4 |
| Molar mass | 393.2039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48091 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.487249 |
| InChI | InChI=1/C21H25N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13,26H,7,10-12,14-15H2,1H3,(H,23,24,28)/f/h24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1285.523051 |
| Input SMILES | O=C1C[NH+](CCN1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H25N6O2/c1-25-11-12-26(15-20(25)29)14-16-3-5-17(6-4-16)21-23-18(13-19(28)24-21)7-10-27-9-2-8-22-27/h2-6,8-9,13,26H,7,10-12,14-15H2,1H3,(H,23,24,28) |
| Total Energy | -1285.498656 |
| Entropy | 2.863659D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1285.497712 |
| Standard InChI Key | InChIKey=FCQWEUKMMSHHME-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1CC[NH](C[C]2[CH][CH][C]([CH][CH]2)C3=NC(=CC(=O)N3)CCN4[CH][CH][CH][N]4)CC1=O |
| SMILES | O=C1C[NH](CCN1C)C[C]1[CH][CH][C]([CH][CH]1)C1=NC(=[CH][C](=O)N1)CC[N]1[CH][CH][CH][N]1 |
| Gibbs energy | -1285.583092 |
| Thermal correction to Energy | 0.511645 |
| Thermal correction to Enthalpy | 0.512589 |
| Thermal correction to Gibbs energy | 0.427209 |
