| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)c1ccc(cc1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccccc5)Br |
| Molar mass | 489.02118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26487 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.383798 |
| InChI | InChI=1/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -3954.34041 |
| Input SMILES | COC(=O)c1ccc(cc1)[C@@H]1N(c2ccccc2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Br |
| Number of orbitals | 527 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 |
| Total Energy | -3954.315675 |
| Entropy | 2.854234D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3954.314731 |
| Standard InChI Key | InChIKey=LKPCUXHGUPYJQC-NRFANRHFSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N([C]3[CH][CH][CH][CH][CH]3)C(=O)C4=C2C(=O)[C]5[CH][C](Br)[CH][CH][C]5O4 |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N([C]2[CH][CH][CH][CH][CH]2)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)Br)O2 |
| Gibbs energy | -3954.39983 |
| Thermal correction to Energy | 0.408533 |
| Thermal correction to Enthalpy | 0.409477 |
| Thermal correction to Gibbs energy | 0.324378 |
