| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N(CCC#N)c1ccccc1)N2CCN(CC2)c3cccc(n3)Cl |
| Molar mass | 397.16694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52747 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.459835 |
| InChI | InChI=1/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1615.326468 |
| Input SMILES | N#CCCN(C(=O)[C@H](N1CCN(CC1)c1cccc(n1)Cl)C)c1ccccc1 |
| Number of orbitals | 472 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H24ClN5O/c1-17(21(28)27(12-6-11-23)18-7-3-2-4-8-18)25-13-15-26(16-14-25)20-10-5-9-19(22)24-20/h2-5,7-10,17H,6,12-16H2,1H3/t17-/m1/s1 |
| Total Energy | -1615.302033 |
| Entropy | 2.832836D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1615.301089 |
| Standard InChI Key | InChIKey=RZMOVPUPZQSHNG-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C@@H](N1CCN(CC1)[C]2[CH][CH][CH][C](Cl)[N]2)C(=O)N(CCC#N)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | N#CCCN(C(=O)[C@H](N1CC[N@](CC1)[C]1[CH][CH][CH][C]([N]1)Cl)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1615.38555 |
| Thermal correction to Energy | 0.48427 |
| Thermal correction to Enthalpy | 0.485214 |
| Thermal correction to Gibbs energy | 0.400753 |
