| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)Br)CCCn4ccnc4)[O-] |
| Molar mass | 494.07154 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95412 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.441991 |
| InChI | InChI=1/C24H21BrN3O4/c1-32-19-8-3-6-17(14-19)22(29)20-21(16-5-2-7-18(25)13-16)28(24(31)23(20)30)11-4-10-27-12-9-26-15-27/h2-3,5-9,12-15,21H,4,10-11H2,1H3/t21-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -3953.334083 |
| Input SMILES | COc1cccc(c1)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Br)CCCn1cncc1 |
| Number of orbitals | 537 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C24H21BrN3O4/c1-32-19-8-3-6-17(14-19)22(29)20-21(16-5-2-7-18(25)13-16)28(24(31)23(20)30)11-4-10-27-12-9-26-15-27/h2-3,5-9,12-15,21H,4,10-11H2,1H3/t21-/m0/s1 |
| Total Energy | -3953.306751 |
| Entropy | 3.130840D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3953.305806 |
| Standard InChI Key | InChIKey=TVPDYPQTYSJPBE-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][CH][C](Br)[CH]3)N(CCCN4[CH][N]C=C4)C(=O)C2=O |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][C]([CH]1)Br)CCC[N]1[CH][N][CH]=C1)=O |
| Gibbs energy | -3953.399152 |
| Thermal correction to Energy | 0.469323 |
| Thermal correction to Enthalpy | 0.470267 |
| Thermal correction to Gibbs energy | 0.376922 |
