| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@H](CNC(=O)NCCCNc1ccccc1)c2ccccc2OC |
| Molar mass | 371.2447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68418 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.545879 |
| InChI | InChI=1/C21H31N4O2/c1-25(2)19(18-12-7-8-13-20(18)27-3)16-24-21(26)23-15-9-14-22-17-10-5-4-6-11-17/h4-8,10-13,19,22,25H,9,14-16H2,1-3H3,(H2,23,24,26)/t19-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1180.082626 |
| Input SMILES | COc1ccccc1[C@H]([NH+](C)C)CNC(=O)NCCCNc1ccccc1 |
| Number of orbitals | 467 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H31N4O2/c1-25(2)19(18-12-7-8-13-20(18)27-3)16-24-21(26)23-15-9-14-22-17-10-5-4-6-11-17/h4-8,10-13,19,22,25H,9,14-16H2,1-3H3,(H2,23,24,26)/t19-/m1/s1 |
| Total Energy | -1180.05625 |
| Entropy | 2.998793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1180.055306 |
| Standard InChI Key | InChIKey=SFILZYHTUAGDOM-LJQANCHMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@@H](CN[C]([O])NCCCN[C]2[CH][CH][CH][CH][CH]2)[NH](C)C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]([NH](C)C)CN[C]([NH]CCCN[C]1[CH][CH][CH][CH][CH]1)[O] |
| Gibbs energy | -1180.144715 |
| Thermal correction to Energy | 0.572255 |
| Thermal correction to Enthalpy | 0.573199 |
| Thermal correction to Gibbs energy | 0.48379 |
