| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)OC)C(=O)N[C@@H]2C(=c3cc(ccc3=[NH+]C2=O)Br)c4ccccc4 |
| Molar mass | 509.07121 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.46401 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.461594 |
| InChI | InChI=1/C25H22BrN2O5/c1-31-19-11-15(12-20(32-2)23(19)33-3)24(29)28-22-21(14-7-5-4-6-8-14)17-13-16(26)9-10-18(17)27-25(22)30/h4-13,22H,1-3H3,(H,27,30)(H,28,29)/t22-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4011.919369 |
| Input SMILES | COc1cc(cc(c1OC)OC)C(=O)N[C@H]1C(=O)[NH+]=c2c(=C1c1ccccc1)cc(cc2)Br |
| Number of orbitals | 554 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H22BrN2O5/c1-31-19-11-15(12-20(32-2)23(19)33-3)24(29)28-22-21(14-7-5-4-6-8-14)17-13-16(26)9-10-18(17)27-25(22)30/h4-13,22H,1-3H3,(H,27,30)(H,28,29)/t22-/m1/s1 |
| Total Energy | -4011.89093 |
| Entropy | 3.098407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4011.889986 |
| Standard InChI Key | InChIKey=WNWFKWDUOATAPW-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)C(=O)N[C@@H]2[C]([C]3[CH][CH][CH][CH][CH]3)[C]4[CH][C](Br)[CH][CH][C]4NC2=O |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)C(=O)N[C@H]1C(=O)N[C]2[C]([C]1[C]1[CH][CH][CH][CH][CH]1)[CH][C]([CH][CH]2)Br |
| Gibbs energy | -4011.982365 |
| Thermal correction to Energy | 0.490033 |
| Thermal correction to Enthalpy | 0.490977 |
| Thermal correction to Gibbs energy | 0.398598 |
