| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1ccc(cc1)NC2(CCCC2)c3nnnn3[C@@H](/C=C/c4ccc(cc4Cl)Cl)C(C)(C)C |
| Molar mass | 526.20147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01589 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.600369 |
| InChI | InChI=1/C27H32Cl2N6O/c1-18(36)30-21-10-12-22(13-11-21)31-27(15-5-6-16-27)25-32-33-34-35(25)24(26(2,3)4)14-8-19-7-9-20(28)17-23(19)29/h7-14,17,24,31H,5-6,15-16H2,1-4H3,(H,30,36)/b14-8+/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2360.943445 |
| Input SMILES | CC(=O)Nc1ccc(cc1)NC1(CCCC1)c1nnnn1[C@H](C(C)(C)C)/C=C/c1ccc(cc1Cl)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32Cl2N6O/c1-18(36)30-21-10-12-22(13-11-21)31-27(15-5-6-16-27)25-32-33-34-35(25)24(26(2,3)4)14-8-19-7-9-20(28)17-23(19)29/h7-14,17,24,31H,5-6,15-16H2,1-4H3,(H,30,36)/b14-8+/t24-/m0/s1 |
| Total Energy | -2360.91034 |
| Entropy | 3.509374D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2360.909396 |
| Standard InChI Key | InChIKey=JTFRJZXFSXUKLL-VZAKSBQTSA-N |
| Final Isomeric SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)NC2(CCCC2)[C]3[N][N][N]N3[C@@H](\C=C\[C]4[CH][CH][C](Cl)[CH][C]4Cl)C(C)(C)C |
| SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)NC1(CCCC1)[C]1[N][N][N][N]1[C@H](C(C)(C)C)/C=C/[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2361.014028 |
| Thermal correction to Energy | 0.633474 |
| Thermal correction to Enthalpy | 0.634418 |
| Thermal correction to Gibbs energy | 0.529786 |
