| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(nc(o1)c2ccccc2)CC(=O)NCC(=O)N(C)CCc3ccccn3 |
| Molar mass | 392.18484 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88392 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.46688 |
| InChI | InChI=1/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1289.048362 |
| Input SMILES | O=C(Cc1nc(oc1C)c1ccccc1)NCC(=O)N(CCc1ccccn1)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C22H24N4O3/c1-16-19(25-22(29-16)17-8-4-3-5-9-17)14-20(27)24-15-21(28)26(2)13-11-18-10-6-7-12-23-18/h3-10,12H,11,13-15H2,1-2H3,(H,24,27) |
| Total Energy | -1289.022528 |
| Entropy | 3.012947D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.021584 |
| Standard InChI Key | InChIKey=RFGBQWUIGVHTIF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(CC[C]1[CH][CH][CH][CH][N]1)C(=O)CNC(=O)Cc2nc(oc2C)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C(Cc1nc(oc1C)[C]1[CH][CH][CH][CH][CH]1)NCC(=O)N(CC[C]1[CH][CH][CH][CH][N]1)C |
| Gibbs energy | -1289.111415 |
| Thermal correction to Energy | 0.492714 |
| Thermal correction to Enthalpy | 0.493658 |
| Thermal correction to Gibbs energy | 0.403827 |
