| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)Br)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 500.08211 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98677 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.472116 |
| InChI | InChI=1/C23H23BrN3O5/c1-3-25(4-2)10-11-26-20(14-6-5-7-16(12-14)27(30)31)19-21(28)17-13-15(24)8-9-18(17)32-22(19)23(26)29/h5-9,12-13,20,25H,3-4,10-11H2,1-2H3/t20-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -3991.145608 |
| Input SMILES | CC[NH+](CCN1C(=O)c2c([C@@H]1c1cccc(c1)[N+](=O)[O-])c(=O)c1c(o2)ccc(c1)Br)CC |
| Number of orbitals | 541 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H23BrN3O5/c1-3-25(4-2)10-11-26-20(14-6-5-7-16(12-14)27(30)31)19-21(28)17-13-15(24)8-9-18(17)32-22(19)23(26)29/h5-9,12-13,20,25H,3-4,10-11H2,1-2H3/t20-/m0/s1 |
| Total Energy | -3991.11836 |
| Entropy | 3.027100D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3991.117416 |
| Standard InChI Key | InChIKey=TXUIFUIYLZRYJK-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)N([O])[O])C3=C(O[C]4[CH][CH][C](Br)[CH][C]4C3=O)C1=O |
| SMILES | CC[NH](CCN1C(=O)C2=C([C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C(=O)[C]1[C]([CH][CH][C]([CH]1)Br)O2)CC |
| Gibbs energy | -3991.207669 |
| Thermal correction to Energy | 0.499364 |
| Thermal correction to Enthalpy | 0.500308 |
| Thermal correction to Gibbs energy | 0.410055 |
