| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](c1nnnn1CC(=O)OCC)[NH+](Cc2cc3cc(cc(c3[nH]c2=O)C)C)C4CCCCC4 |
| Molar mass | 495.30836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94432 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.698473 |
| InChI | InChI=1/C27H43N6O3/c1-5-10-23(26-29-30-31-33(26)17-24(34)36-6-2)32(22-11-8-7-9-12-22)16-21-15-20-14-18(3)13-19(4)25(20)28-27(21)35/h13-15,22-23,26,29-32H,5-12,16-17H2,1-4H3,(H,28,35)/t23-,26+/m1/s1/f/h28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1595.550485 |
| Input SMILES | CCC[C@H](c1nnnn1CC(=O)OCC)[NH+](C1CCCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C27H43N6O3/c1-5-10-23(26-29-30-31-33(26)17-24(34)36-6-2)32(22-11-8-7-9-12-22)16-21-15-20-14-18(3)13-19(4)25(20)28-27(21)35/h13-15,22-23,26,29-32H,5-12,16-17H2,1-4H3,(H,28,35)/t23-,26+/m1/s1 |
| Total Energy | -1595.51656 |
| Entropy | 3.528056D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.515616 |
| Standard InChI Key | InChIKey=VSTVKKAETZUWRM-BVAGGSTKSA-N |
| Final Isomeric SMILES | CCC[C@H]([C@H]1NNNN1CC(=O)OCC)[NH](CC2=Cc3cc(C)cc(C)c3NC2=O)C4CCCCC4 |
| SMILES | CCC[C@H]([C@H]1NNNN1CC(=O)OCC)[NH](C1CCCCC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C |
| Gibbs energy | -1595.620805 |
| Thermal correction to Energy | 0.732399 |
| Thermal correction to Enthalpy | 0.733343 |
| Thermal correction to Gibbs energy | 0.628153 |
