| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cncc1C(O)(c2ccc(Cl)cc2)c6ccc5n(C)c(=O)n(c4ccc3ccccc3c4)c5c6 |
| Molar mass | 494.15095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39303 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.497337 |
| InChI | InChI=1/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3/t29-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1938.116971 |
| Input SMILES | Clc1ccc(cc1)C(c1cncn1C)(c1ccc2c(c1)n(c1ccc3c(c1)cccc3)c(=O)n2C)O |
| Number of orbitals | 590 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C29H23ClN4O2/c1-32-18-31-17-27(32)29(36,21-8-11-23(30)12-9-21)22-10-14-25-26(16-22)34(28(35)33(25)2)24-13-7-19-5-3-4-6-20(19)15-24/h3-18,36H,1-2H3/t29-/m1/s1 |
| Total Energy | -1938.088784 |
| Entropy | 3.072715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1938.08784 |
| Standard InChI Key | InChIKey=YROGJKAARBJJGF-GDLZYMKVSA-N |
| Final Isomeric SMILES | Cn1cncc1[C@@](O)([C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[CH][CH][C]4[C]([CH]3)N(C(=O)N4C)C5=C[C]6C=CC=C[C]6C=C5 |
| SMILES | O=C1N(C)[C]2[C]([CH][C]([CH][CH]2)[C@@](C2=[CH][N]=[CH][N]2C)([C]2[CH][CH][C]([CH][CH]2)Cl)O)N1[C]1[CH]=[CH][C]2[C]([CH]=1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1938.179453 |
| Thermal correction to Energy | 0.525524 |
| Thermal correction to Enthalpy | 0.526468 |
| Thermal correction to Gibbs energy | 0.434855 |
