| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccnc(n1)N2CCC(CC2)C(=O)N3CCN(CC3)c4ccc(cc4)Cl |
| Molar mass | 399.18259 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69944 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.48801 |
| InChI | InChI=1/C21H26ClN5O/c1-16-6-9-23-21(24-16)27-10-7-17(8-11-27)20(28)26-14-12-25(13-15-26)19-4-2-18(22)3-5-19/h2-6,9,17H,7-8,10-15H2,1H3 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1616.505126 |
| Input SMILES | Clc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1nccc(n1)C |
| Number of orbitals | 476 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C21H26ClN5O/c1-16-6-9-23-21(24-16)27-10-7-17(8-11-27)20(28)26-14-12-25(13-15-26)19-4-2-18(22)3-5-19/h2-6,9,17H,7-8,10-15H2,1H3 |
| Total Energy | -1616.481491 |
| Entropy | 2.763374D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.480547 |
| Standard InChI Key | InChIKey=FREGIGUUDMVWAH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][N][C]([N]1)N2CCC(CC2)C(=O)N3CCN(CC3)[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=C(N1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)Cl)[C@@H]1CC[N@](CC1)[C]1[N][CH][CH][C]([N]1)C |
| Gibbs energy | -1616.562937 |
| Thermal correction to Energy | 0.511645 |
| Thermal correction to Enthalpy | 0.512589 |
| Thermal correction to Gibbs energy | 0.430199 |
