| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)[C@@H](C)Oc4ccccc4 |
| Molar mass | 442.30697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12311 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.691116 |
| InChI | InChI=1/C26H40N3O3/c1-18-8-7-11-23(19(18)2)28-24(30)22-16-29(17-26(22)12-14-27-15-13-26)25(31)20(3)32-21-9-5-4-6-10-21/h4-6,9-10,18-20,22-23H,7-8,11-17,27H2,1-3H3,(H,28,30)/t18-,19-,20-,22+,23-/m1/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1394.955815 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)[C@H](Oc1ccccc1)C)N[C@@H]1CCC[C@H]([C@H]1C)C |
| Number of orbitals | 560 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H40N3O3/c1-18-8-7-11-23(19(18)2)28-24(30)22-16-29(17-26(22)12-14-27-15-13-26)25(31)20(3)32-21-9-5-4-6-10-21/h4-6,9-10,18-20,22-23H,7-8,11-17,27H2,1-3H3,(H,28,30)/t18-,19-,20-,22+,23-/m1/s1 |
| Total Energy | -1394.926476 |
| Entropy | 3.185913D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1394.925532 |
| Standard InChI Key | InChIKey=HPROAWCVVOXMLW-VOUHSTLWSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C@@H](C)O[C]4[CH][CH][CH][CH][CH]4)[C@@H]1C |
| SMILES | C[C@@H]1CCC[C@H]([C@@H]1C)[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C@H](O[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1395.02052 |
| Thermal correction to Energy | 0.720455 |
| Thermal correction to Enthalpy | 0.7214 |
| Thermal correction to Gibbs energy | 0.626411 |
