| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc2c(cc1OC)CN(CC2)C(=O)[C@@H](CCCCNC(=O)NC3CCCCC3)[NH3+] |
| Molar mass | 447.29713 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47059 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.677494 |
| InChI | InChI=1/C24H39N4O4/c1-31-21-14-17-11-13-28(16-18(17)15-22(21)32-2)23(29)20(25)10-6-7-12-26-24(30)27-19-8-4-3-5-9-19/h14-15,19-20H,3-13,16H2,1-2,25H3,(H2,26,27,30)/t20-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1447.971318 |
| Input SMILES | COc1cc2CN(CCc2cc1OC)C(=O)[C@@H](CCCCNC(=O)NC1CCCCC1)[NH3+] |
| Number of orbitals | 558 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C24H39N4O4/c1-31-21-14-17-11-13-28(16-18(17)15-22(21)32-2)23(29)20(25)10-6-7-12-26-24(30)27-19-8-4-3-5-9-19/h14-15,19-20H,3-13,16H2,1-2,25H3,(H2,26,27,30)/t20-/m1/s1 |
| Total Energy | -1447.940544 |
| Entropy | 3.285594D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1447.9396 |
| Standard InChI Key | InChIKey=LJNYANSMXWHKHS-HXUWFJFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2CCN(C[C]2[CH][C]1OC)C(=O)[C@H]([NH3])CCCCN[C]([O])NC3CCCCC3 |
| SMILES | CO[C]1[CH][C]2[C]([CH][C]1OC)CC[N]([C](=O)[C@@H](CCCCN[C]([NH]C1CCCCC1)[O])[NH3])C2 |
| Gibbs energy | -1448.03756 |
| Thermal correction to Energy | 0.708268 |
| Thermal correction to Enthalpy | 0.709212 |
| Thermal correction to Gibbs energy | 0.611252 |
