| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CCCC)CCCNC(=O)c1ccc2=[NH+][C@H](C(=O)[NH+]=c2c1)c3ccccc3NC(=O)C |
| Molar mass | 494.31312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.98617 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.709683 |
| InChI | InChI=1/C28H40N5O3/c1-4-6-16-33(17-7-5-2)18-10-15-29-27(35)21-13-14-24-25(19-21)32-28(36)26(31-24)22-11-8-9-12-23(22)30-20(3)34/h8-9,11-14,19,26,31,33H,4-7,10,15-18H2,1-3H3,(H,29,35)(H,30,34)(H,32,36)/t26-/m0/s1/f/h29-30,32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1578.858819 |
| Input SMILES | CCCC[NH+](CCCC)CCCNC(=O)c1ccc2=[NH+][C@H](C(=O)[NH+]=c2c1)c1ccccc1NC(=O)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 488 |
| Standard InChI | InChI=1S/C28H40N5O3/c1-4-6-16-33(17-7-5-2)18-10-15-29-27(35)21-13-14-24-25(19-21)32-28(36)26(31-24)22-11-8-9-12-23(22)30-20(3)34/h8-9,11-14,19,26,31,33H,4-7,10,15-18H2,1-3H3,(H,29,35)(H,30,34)(H,32,36)/t26-/m0/s1 |
| Total Energy | -1578.8233 |
| Entropy | 3.722589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.822356 |
| Standard InChI Key | InChIKey=XYOYNWWAFFRHPQ-SANMLTNESA-N |
| Final Isomeric SMILES | CCCC[NH](CCCC)CCCNC(=O)C1=C[C]2NC(=O)[C@@H](N[C]2C=C1)[C]3[CH][CH][CH][CH][C]3NC(C)=O |
| SMILES | CCCC[NH](CCCC)CCCNC(=O)C1=[CH][C]2[NH]C(=O)[C@@H]([NH][C]2[CH]=C1)[C]1[CH][CH][CH][CH][C]1NC(=O)C |
| Gibbs energy | -1578.933345 |
| Thermal correction to Energy | 0.745202 |
| Thermal correction to Enthalpy | 0.746146 |
| Thermal correction to Gibbs energy | 0.635157 |
