| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCSC(C)(C)C)Oc3ccccc3 |
| Molar mass | 476.29469 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96011 |
| Number of basis functions | 583 |
| Zero Point Vibrational Energy | 0.712508 |
| InChI | InChI=1/C26H42N3O3S/c1-19(2)22(32-20-9-7-6-8-10-20)24(31)29-17-21(26(18-29)11-13-27-14-12-26)23(30)28-15-16-33-25(3,4)5/h6-10,19,21-22H,11-18,27H2,1-5H3,(H,28,30)/t21-,22-/m1/s1/f/h28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1793.593627 |
| Input SMILES | CC([C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCSC(C)(C)C)Oc1ccccc1)C |
| Number of orbitals | 583 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C26H42N3O3S/c1-19(2)22(32-20-9-7-6-8-10-20)24(31)29-17-21(26(18-29)11-13-27-14-12-26)23(30)28-15-16-33-25(3,4)5/h6-10,19,21-22H,11-18,27H2,1-5H3,(H,28,30)/t21-,22-/m1/s1 |
| Total Energy | -1793.560296 |
| Entropy | 3.545598D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1793.559352 |
| Standard InChI Key | InChIKey=DNCJFVKTMBFCDP-FGZHOGPDSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](O[C]1[CH][CH][CH][CH][CH]1)C(=O)N2C[C@H](C(=O)NCCSC(C)(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CC([C@H](C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]CCSC(C)(C)C)=O)O[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1793.665064 |
| Thermal correction to Energy | 0.745839 |
| Thermal correction to Enthalpy | 0.746783 |
| Thermal correction to Gibbs energy | 0.641071 |
