| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)Nc2cccc3c2CCN(C3)C(=O)Cn4cccn4 |
| Molar mass | 389.18518 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.60774 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.457467 |
| InChI | InChI=1/C22H23N5O2/c1-16-6-8-18(9-7-16)24-22(29)25-20-5-2-4-17-14-26(13-10-19(17)20)21(28)15-27-12-3-11-23-27/h2-9,11-12H,10,13-15H2,1H3,(H2,24,25,29)/f/h24-25H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1268.029335 |
| Input SMILES | O=C(Nc1cccc2c1CCN(C2)C(=O)Cn1cccn1)Nc1ccc(cc1)C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H23N5O2/c1-16-6-8-18(9-7-16)24-22(29)25-20-5-2-4-17-14-26(13-10-19(17)20)21(28)15-27-12-3-11-23-27/h2-9,11-12H,10,13-15H2,1H3,(H2,24,25,29) |
| Total Energy | -1268.004994 |
| Entropy | 2.915043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1268.00405 |
| Standard InChI Key | InChIKey=CERKWOLFNNGYLH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C]2[CH][CH][CH][C]3CN(CC[C]23)C(=O)CN4[N][CH]C=C4 |
| SMILES | O=C(N[C]1[CH][CH][CH][C]2[C]1CCN(C2)C(=O)C[N]1[CH]=[CH][CH][N]1)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1268.090962 |
| Thermal correction to Energy | 0.481807 |
| Thermal correction to Enthalpy | 0.482752 |
| Thermal correction to Gibbs energy | 0.39584 |
