| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](CO)[NH2+]Cc1cc(c(cc1Br)OCC(=O)N)OCC |
| Molar mass | 375.09194 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35712 |
| Number of basis functions | 393 |
| Zero Point Vibrational Energy | 0.419895 |
| InChI | InChI=1/C15H24BrN2O4/c1-3-11(8-19)18-7-10-5-13(21-4-2)14(6-12(10)16)22-9-15(17)20/h5-6,11,19H,3-4,7-9,18H2,1-2H3,(H2,17,20)/t11-/m1/s1/f/h17H2 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -3559.600626 |
| Input SMILES | CCOc1cc(C[NH2+][C@@H](CO)CC)c(cc1OCC(=O)N)Br |
| Number of orbitals | 393 |
| Number of virtual orbitals | 296 |
| Standard InChI | InChI=1S/C15H24BrN2O4/c1-3-11(8-19)18-7-10-5-13(21-4-2)14(6-12(10)16)22-9-15(17)20/h5-6,11,19H,3-4,7-9,18H2,1-2H3,(H2,17,20)/t11-/m1/s1 |
| Total Energy | -3559.576778 |
| Entropy | 2.783163D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3559.575834 |
| Standard InChI Key | InChIKey=HMTDWCYRTQWYEF-LLVKDONJSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C](C[NH2][C@H](CC)CO)[C](Br)[CH][C]1OCC(N)=O |
| SMILES | CCO[C]1[CH][C]([C]([CH][C]1OCC(=O)N)Br)C[NH2][C@@H](CO)CC |
| Gibbs energy | -3559.658814 |
| Thermal correction to Energy | 0.443743 |
| Thermal correction to Enthalpy | 0.444687 |
| Thermal correction to Gibbs energy | 0.361706 |
