| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc2c1oc(c2)C(=O)C3=C(C(=O)N([C@H]3c4cccc(c4)Br)c5ccccn5)[O-] |
| Molar mass | 503.02426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.44935 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.386803 |
| InChI | InChI=1/C25H16BrN2O5/c1-32-17-9-5-7-15-13-18(33-24(15)17)22(29)20-21(14-6-4-8-16(26)12-14)28(25(31)23(20)30)19-10-2-3-11-27-19/h2-13,21H,1H3/t21-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -4008.764844 |
| Input SMILES | COc1cccc2c1oc(c2)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)Br)c1ccccn1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H16BrN2O5/c1-32-17-9-5-7-15-13-18(33-24(15)17)22(29)20-21(14-6-4-8-16(26)12-14)28(25(31)23(20)30)19-10-2-3-11-27-19/h2-13,21H,1H3/t21-/m0/s1 |
| Total Energy | -4008.739356 |
| Entropy | 2.897971D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4008.738412 |
| Standard InChI Key | InChIKey=PLEFKHNIHDVCKQ-NRFANRHFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2C=C(O[C]12)C(=O)[C]3[C@H]([C]4[CH][CH][CH][C](Br)[CH]4)N([C]5[CH][CH][CH][CH][N]5)C(=O)C3=O |
| SMILES | CO[C]1[CH][CH][CH][C]2[C]1OC(=[CH]2)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][C]([CH]1)Br)[C]1[CH][CH][CH][CH][N]1)=O |
| Gibbs energy | -4008.824815 |
| Thermal correction to Energy | 0.412291 |
| Thermal correction to Enthalpy | 0.413236 |
| Thermal correction to Gibbs energy | 0.326832 |
