| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCNC(=O)CCCN1c2cc(ccc2OCC1=O)C(=O)COc3c(cccc3C)C |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58188 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.682786 |
| InChI | InChI=1/C28H38N3O5/c1-5-30(6-2)16-14-29-26(33)11-8-15-31-23-17-22(12-13-25(23)35-19-27(31)34)24(32)18-36-28-20(3)9-7-10-21(28)4/h7,9-10,12-13,17,30H,5-6,8,11,14-16,18-19H2,1-4H3,(H,29,33)/f/h29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.253248 |
| Input SMILES | CC[NH+](CCNC(=O)CCCN1C(=O)COc2c1cc(cc2)C(=O)COc1c(C)cccc1C)CC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-5-30(6-2)16-14-29-26(33)11-8-15-31-23-17-22(12-13-25(23)35-19-27(31)34)24(32)18-36-28-20(3)9-7-10-21(28)4/h7,9-10,12-13,17,30H,5-6,8,11,14-16,18-19H2,1-4H3,(H,29,33) |
| Total Energy | -1619.218304 |
| Entropy | 3.692303D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.21736 |
| Standard InChI Key | InChIKey=NUFYYOHNQUGELF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCNC(=O)CCCN1[C]2[CH][C]([CH][CH][C]2OCC1=O)C(=O)CO[C]3[C](C)[CH][CH][CH][C]3C |
| SMILES | CC[NH](CCNC(=O)CCCN1C(=O)CO[C]2[C]1[CH][C]([CH][CH]2)C(=O)CO[C]1[C]([CH][CH][CH][C]1C)C)CC |
| Gibbs energy | -1619.327446 |
| Thermal correction to Energy | 0.717729 |
| Thermal correction to Enthalpy | 0.718673 |
| Thermal correction to Gibbs energy | 0.608588 |
