| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)OCCn2cnc3c2c(=O)n(c(=O)n3c4ccccc4Cl)C5CCCCC5 |
| Molar mass | 464.16152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56066 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.505399 |
| InChI | InChI=1/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1862.681911 |
| Input SMILES | Clc1ccccc1n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2CCOc1ccccc1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H25ClN4O3/c26-20-13-7-8-14-21(20)30-23-22(24(31)29(25(30)32)18-9-3-1-4-10-18)28(17-27-23)15-16-33-19-11-5-2-6-12-19/h2,5-8,11-14,17-18H,1,3-4,9-10,15-16H2 |
| Total Energy | -1862.655489 |
| Entropy | 2.986550D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1862.654545 |
| Standard InChI Key | InChIKey=JWOGQGGQTZXILW-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][CH][C]1N2[C]3[N][CH]N(CCO[C]4[CH][CH][CH][CH][CH]4)[C]3C(=O)N(C5CCCCC5)C2=O |
| SMILES | O=C1N(C2CCCCC2)C(=O)N([C]2[C]1[N]([CH][N]2)CCO[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -1862.743589 |
| Thermal correction to Energy | 0.531821 |
| Thermal correction to Enthalpy | 0.532765 |
| Thermal correction to Gibbs energy | 0.443721 |
