| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](C(=O)N)N2CCN(CC2)Cc3nc4ccccc4c(n3)N |
| Molar mass | 376.20116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80746 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.467065 |
| InChI | InChI=1/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1/f/h22-23H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1210.324175 |
| Input SMILES | NC(=O)[C@H](c1ccccc1)N1CCN(CC1)Cc1nc(N)c2c(n1)cccc2 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C21H24N6O/c22-20-16-8-4-5-9-17(16)24-18(25-20)14-26-10-12-27(13-11-26)19(21(23)28)15-6-2-1-3-7-15/h1-9,19H,10-14H2,(H2,23,28)(H2,22,24,25)/t19-/m0/s1 |
| Total Energy | -1210.301639 |
| Entropy | 2.662351D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1210.300695 |
| Standard InChI Key | InChIKey=NQRVBXJVRVSUBR-IBGZPJMESA-N |
| Final Isomeric SMILES | N[C]1[N][C](CN2CCN(CC2)[C@@H]([C]3[CH][CH][CH][CH][CH]3)C(N)=O)[N][C]4C=CC=C[C]14 |
| SMILES | NC(=O)[C@H]([C]1[CH][CH][CH][CH][CH]1)N1CCN(CC1)C[C]1[N][C]([C]2[C]([N]1)[CH]=[CH][CH]=[CH]2)N |
| Gibbs energy | -1210.380073 |
| Thermal correction to Energy | 0.4896 |
| Thermal correction to Enthalpy | 0.490545 |
| Thermal correction to Gibbs energy | 0.411166 |
