| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=S)N/N=C\2/c3ccccc3N(C2=O)CN4CCN(CC4)c5cccc(c5)Cl |
| Molar mass | 518.16556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.37125 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.544954 |
| InChI | InChI=1/C27H29ClN6OS/c1-19-7-2-4-11-23(19)29-27(36)31-30-25-22-10-3-5-12-24(22)34(26(25)35)18-32-13-15-33(16-14-32)21-9-6-8-20(28)17-21/h2-12,17,27,29,31,36H,13-16,18H2,1H3/b30-25-/t27-/m1/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2296.164909 |
| Input SMILES | S=C(Nc1ccccc1C)N/N=C\1/c2ccccc2N(C1=O)CN1CCN(CC1)c1cccc(c1)Cl |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H29ClN6OS/c1-19-7-2-4-11-23(19)29-27(36)31-30-25-22-10-3-5-12-24(22)34(26(25)35)18-32-13-15-33(16-14-32)21-9-6-8-20(28)17-21/h2-12,17,27,29,31,36H,13-16,18H2,1H3/b30-25-/t27-/m1/s1 |
| Total Energy | -2296.13528 |
| Entropy | 3.262116D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2296.134336 |
| Standard InChI Key | InChIKey=FOENEKVRDYQCTA-BPDFDMIXSA-N |
| Final Isomeric SMILES | Cc1ccccc1N[C@@H](S)N\N=C\2C(=O)N(CN3CCN(CC3)c4cccc(Cl)c4)c5ccccc25 |
| SMILES | S[C@H](Nc1ccccc1C)N/N=C\1/c2ccccc2N(C1=O)CN1CCN(CC1)c1cccc(c1)Cl |
| Gibbs energy | -2296.231596 |
| Thermal correction to Energy | 0.574583 |
| Thermal correction to Enthalpy | 0.575527 |
| Thermal correction to Gibbs energy | 0.478267 |
