| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CC(=O)N(Cc1cccn1Cc2ccc(cc2)Br)C3CCCCC3)CC(C)(C)C |
| Molar mass | 486.22458 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37889 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.660956 |
| InChI | InChI=1/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3798.148086 |
| Input SMILES | C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)Cc1cccn1Cc1ccc(cc1)Br |
| Number of orbitals | 558 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C27H39BrN2O/c1-21(18-27(2,3)4)17-26(31)30(24-9-6-5-7-10-24)20-25-11-8-16-29(25)19-22-12-14-23(28)15-13-22/h8,11-16,21,24H,5-7,9-10,17-20H2,1-4H3/t21-/m0/s1 |
| Total Energy | -3798.118088 |
| Entropy | 3.251082D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3798.117144 |
| Standard InChI Key | InChIKey=AAIAGRRQDTXEMP-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C@@H](CC(=O)N(Cc1cccn1C[C]2[CH][CH][C](Br)[CH][CH]2)C3CCCCC3)CC(C)(C)C |
| SMILES | C[C@H](CC(C)(C)C)CC(=O)N(C1CCCCC1)CC1=[CH][CH]=CN1C[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3798.214075 |
| Thermal correction to Energy | 0.690953 |
| Thermal correction to Enthalpy | 0.691897 |
| Thermal correction to Gibbs energy | 0.594966 |
