| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CNc1ccc(c(n1)OC)N)[NH+]2CCCCC2 |
| Molar mass | 265.20284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19086 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.425438 |
| InChI | InChI=1/C14H25N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11,18H,3-5,8-10,15H2,1-2H3,(H,16,17)/t11-/m1/s1/f/h16H |
| Number of occupied orbitals | 72 |
| Energy at 0K | -836.754986 |
| Input SMILES | COc1nc(NC[C@H]([NH+]2CCCCC2)C)ccc1N |
| Number of orbitals | 335 |
| Number of virtual orbitals | 263 |
| Standard InChI | InChI=1S/C14H25N4O/c1-11(18-8-4-3-5-9-18)10-16-13-7-6-12(15)14(17-13)19-2/h6-7,11,18H,3-5,8-10,15H2,1-2H3,(H,16,17)/t11-/m1/s1 |
| Total Energy | -836.7369 |
| Entropy | 2.242361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -836.735956 |
| Standard InChI Key | InChIKey=ONAJJRJKLWBCHW-LLVKDONJSA-N |
| Final Isomeric SMILES | CO[C]1[N][C]([CH][CH][C]1N)NC[C@@H](C)[NH]2CCCCC2 |
| SMILES | CO[C]1[N][C]([CH][CH][C]1N)NC[C@H]([NH]1CCCCC1)C |
| Gibbs energy | -836.802812 |
| Thermal correction to Energy | 0.443524 |
| Thermal correction to Enthalpy | 0.444468 |
| Thermal correction to Gibbs energy | 0.377612 |
