| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)OC[C@@H](O2)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCCCCC(=O)[O-] |
| Molar mass | 459.23694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.25836 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.607778 |
| InChI | InChI=1/C24H33N3O6/c28-21(29)8-2-1-5-11-26-22(30)17-14-27(16-24(17)9-12-25-13-10-24)23(31)20-15-32-18-6-3-4-7-19(18)33-20/h3-4,6-7,17,20,25H,1-2,5,8-16H2,(H,26,30)(H,28,29)/t17-,20+/m0/s1/f/h26,28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1540.024327 |
| Input SMILES | [O-]C(=O)CCCCCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@H]1COc2c(O1)cccc2 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C24H33N3O6/c28-21(29)8-2-1-5-11-26-22(30)17-14-27(16-24(17)9-12-25-13-10-24)23(31)20-15-32-18-6-3-4-7-19(18)33-20/h3-4,6-7,17,20,25H,1-2,5,8-16H2,(H,26,30)(H,28,29)/t17-,20+/m0/s1 |
| Total Energy | -1539.995897 |
| Entropy | 3.042898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.994953 |
| Standard InChI Key | InChIKey=QCQKSQQXPQFNNG-FXAWDEMLSA-N |
| Final Isomeric SMILES | OC(=O)CCCCCNC(=O)[C@@H]1CN(CC12CCNCC2)C(=O)[C@H]3CO[C]4[CH][CH][CH][CH][C]4O3 |
| SMILES | OC(=O)CCCCCNC(=O)[C@@H]1C[N]([C](=O)[C@H]2CO[C]3[C]([CH][CH][CH][CH]3)O2)CC21CCNCC2 |
| Gibbs energy | -1540.085677 |
| Thermal correction to Energy | 0.636207 |
| Thermal correction to Enthalpy | 0.637152 |
| Thermal correction to Gibbs energy | 0.546428 |
