| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1c2nc(on2)CC(=O)NCc3cc4ccccc4[nH]c3=O |
| Molar mass | 374.13789 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62487 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.389494 |
| InChI | InChI=1/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27)/f/h22-23H |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1247.744763 |
| Input SMILES | O=C(Cc1onc(n1)c1ccccc1C)NCc1cc2ccccc2[nH]c1=O |
| Number of orbitals | 456 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C21H18N4O3/c1-13-6-2-4-8-16(13)20-24-19(28-25-20)11-18(26)22-12-15-10-14-7-3-5-9-17(14)23-21(15)27/h2-10H,11-12H2,1H3,(H,22,26)(H,23,27) |
| Total Energy | -1247.722971 |
| Entropy | 2.676673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1247.722027 |
| Standard InChI Key | InChIKey=MCFXEHDUYASDSO-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C]2[N]OC(=N2)CC(=O)NCC3=C[C]4[CH][CH][CH][CH][C]4NC3=O |
| SMILES | O=C(CC1=[N][C]([N]O1)[C]1[CH][CH][CH][CH][C]1C)NCC1=[CH][C]2[CH][CH][CH][CH][C]2NC1=O |
| Gibbs energy | -1247.801832 |
| Thermal correction to Energy | 0.411286 |
| Thermal correction to Enthalpy | 0.41223 |
| Thermal correction to Gibbs energy | 0.332425 |
