Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCCCC |
Molar mass | 450.41853 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 14.68233 |
Number of basis functions | 588 |
Zero Point Vibrational Energy | 0.850138 |
InChI | InChI=1/C28H54N2O2/c1-8-10-12-17-21-30(24(31)20-14-11-9-2)25(23-18-15-13-16-19-23)26(32)29-28(6,7)22-27(3,4)5/h23,25H,8-22H2,1-7H3,(H,29,32)/t25-/m0/s1/f/h29H |
Number of occupied orbitals | 126 |
Energy at 0K | -1349.584036 |
Input SMILES | CCCCCCN([C@H](C(=O)NC(CC(C)(C)C)(C)C)C1CCCCC1)C(=O)CCCCC |
Number of orbitals | 588 |
Number of virtual orbitals | 462 |
Standard InChI | InChI=1S/C28H54N2O2/c1-8-10-12-17-21-30(24(31)20-14-11-9-2)25(23-18-15-13-16-19-23)26(32)29-28(6,7)22-27(3,4)5/h23,25H,8-22H2,1-7H3,(H,29,32)/t25-/m0/s1 |
Total Energy | -1349.547356 |
Entropy | 3.689552D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1349.546412 |
Standard InChI Key | InChIKey=OWFJGQFOGSFXHW-VWLOTQADSA-N |
Final Isomeric SMILES | CCCCCCN([C@@H](C1CCCCC1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCCCC |
SMILES | CCCCCCN([C@H]([C]([NH]C(CC(C)(C)C)(C)C)=O)C1CCCCC1)C(=O)CCCCC |
Gibbs energy | -1349.656416 |
Thermal correction to Energy | 0.886818 |
Thermal correction to Enthalpy | 0.887762 |
Thermal correction to Gibbs energy | 0.777758 |