| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)CC(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc3ccc(c(c3)OCC)OC |
| Molar mass | 460.31753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95929 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.716604 |
| InChI | InChI=1/C26H42N3O4/c1-5-19(3)15-24(30)29-17-21(26(18-29)10-13-27-14-11-26)25(31)28-12-9-20-7-8-22(32-4)23(16-20)33-6-2/h7-8,16,19,21H,5-6,9-15,17-18,27H2,1-4H3,(H,28,31)/t19-,21-/m1/s1/f/h28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1470.933642 |
| Input SMILES | CCOc1cc(CCNC(=O)[C@H]2CN(CC32CC[NH2+]CC3)C(=O)C[C@@H](CC)C)ccc1OC |
| Number of orbitals | 579 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C26H42N3O4/c1-5-19(3)15-24(30)29-17-21(26(18-29)10-13-27-14-11-26)25(31)28-12-9-20-7-8-22(32-4)23(16-20)33-6-2/h7-8,16,19,21H,5-6,9-15,17-18,27H2,1-4H3,(H,28,31)/t19-,21-/m1/s1 |
| Total Energy | -1470.900302 |
| Entropy | 3.539795D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1470.899358 |
| Standard InChI Key | InChIKey=WIJASNCDVGYMDX-TZIWHRDSSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC)CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)C[C@H](C)CC |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OC)CC[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C[C@@H](CC)C |
| Gibbs energy | -1471.004897 |
| Thermal correction to Energy | 0.749944 |
| Thermal correction to Enthalpy | 0.750888 |
| Thermal correction to Gibbs energy | 0.64535 |
