| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2cc(ccc2c1)c3c4c([nH]n3)OC(=C([C@H]4c5ccc(cc5)Cl)C#N)N |
| Molar mass | 398.09344 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35494 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.356982 |
| InChI | InChI=1/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1/f/h28H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1631.468142 |
| Input SMILES | N#CC1=C(N)Oc2c([C@@H]1c1ccc(cc1)Cl)c(n[nH]2)c1ccc2c(c1)cccc2 |
| Number of orbitals | 469 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C23H15ClN4O/c24-17-9-7-14(8-10-17)19-18(12-25)22(26)29-23-20(19)21(27-28-23)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,19H,26H2,(H,27,28)/t19-/m1/s1 |
| Total Energy | -1631.446627 |
| Entropy | 2.554050D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1631.445683 |
| Standard InChI Key | InChIKey=UCRPWBQALDCRHT-LJQANCHMSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C]3[C](N[N][C]3C4=C[C]5C=CC=C[C]5C=C4)O1 |
| SMILES | N#CC1=C(N)O[C]2[C]([C]([N][NH]2)[C]2[CH]=[CH][C]3[C]([CH]=2)[CH]=[CH][CH]=[CH]3)[C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1631.521832 |
| Thermal correction to Energy | 0.378496 |
| Thermal correction to Enthalpy | 0.37944 |
| Thermal correction to Gibbs energy | 0.303292 |
