| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1cccc(c1)C)c2c(c([nH+]cn2)Nc3cc(c(cc3C)[C@H](C#N)c4ccc(cc4)Cl)Cl)N |
| Molar mass | 517.16743 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4012 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.540907 |
| InChI | InChI=1/C28H30Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23,26-28,35H,4,32H2,1-3H3,(H,33,34)/t23-,26+,27-,28+/m1/s1/f/h33H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2320.972071 |
| Input SMILES | N#C[C@@H](c1cc(C)c(cc1Cl)Nc1[nH+]cnc(c1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H30Cl2N6/c1-4-36(21-7-5-6-17(2)12-21)28-26(32)27(33-16-34-28)35-25-14-24(30)22(13-18(25)3)23(15-31)19-8-10-20(29)11-9-19/h5-14,16,23,26-28,35H,4,32H2,1-3H3,(H,33,34)/t23-,26+,27-,28+/m1/s1 |
| Total Energy | -2320.940001 |
| Entropy | 3.477209D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2320.939057 |
| Standard InChI Key | InChIKey=DVMDWPAUXYWFEN-COMWGTSQSA-N |
| Final Isomeric SMILES | CCN([C@@H]1N=CN[C@H](Nc2cc(Cl)c(cc2C)[C@H](C#N)c3ccc(Cl)cc3)[C@@H]1N)c4cccc(C)c4 |
| SMILES | N#C[C@@H](c1cc(C)c(cc1Cl)N[C@H]1NC=N[C@H]([C@H]1N)N(c1cccc(c1)C)CC)c1ccc(cc1)Cl |
| Gibbs energy | -2321.04273 |
| Thermal correction to Energy | 0.572977 |
| Thermal correction to Enthalpy | 0.573921 |
| Thermal correction to Gibbs energy | 0.470248 |
