| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)[C@@H]2C(=C(C(=O)N2CCCN3CCOCC3)[O-])C(=O)c4ccc(cc4)Br |
| Molar mass | 513.10251 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89725 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.510836 |
| InChI | InChI=1/C25H26BrN2O5/c1-32-20-5-2-4-18(16-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)11-3-10-27-12-14-33-15-13-27/h2,4-9,16,22H,3,10-15H2,1H3/t22-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4014.444508 |
| Input SMILES | COc1cccc(c1)[C@H]1N(CCCN2CCOCC2)C(=O)C(=C1C(=O)c1ccc(cc1)Br)[O-] |
| Number of orbitals | 562 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C25H26BrN2O5/c1-32-20-5-2-4-18(16-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)11-3-10-27-12-14-33-15-13-27/h2,4-9,16,22H,3,10-15H2,1H3/t22-/m1/s1 |
| Total Energy | -4014.415662 |
| Entropy | 3.239678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4014.414718 |
| Standard InChI Key | InChIKey=DIXPGGKTUYGWCZ-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C](C(=O)[C]3[CH][CH][C](Br)[CH][CH]3)C(=O)C(=O)N2CCCN4CCOCC4 |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N(CCCN2CCOCC2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)Br)=O |
| Gibbs energy | -4014.511309 |
| Thermal correction to Energy | 0.539683 |
| Thermal correction to Enthalpy | 0.540627 |
| Thermal correction to Gibbs energy | 0.444036 |
