Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCC[C@@H](C)Nc1ccc(cc1)c2coc(n2)C |
Molar mass | 258.17321 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.75494 |
Number of basis functions | 329 |
Zero Point Vibrational Energy | 0.379929 |
InChI | InChI=1/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 |
Number of occupied orbitals | 70 |
Energy at 0K | -802.086706 |
Input SMILES | CCCC[C@H](Nc1ccc(cc1)c1coc(n1)C)C |
Number of orbitals | 329 |
Number of virtual orbitals | 259 |
Standard InChI | InChI=1S/C16H22N2O/c1-4-5-6-12(2)17-15-9-7-14(8-10-15)16-11-19-13(3)18-16/h7-12,17H,4-6H2,1-3H3/t12-/m1/s1 |
Total Energy | -802.068221 |
Entropy | 2.336810D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -802.067277 |
Standard InChI Key | InChIKey=AWYNQNFKAJBXDF-GFCCVEGCSA-N |
Final Isomeric SMILES | CCCC[C@@H](C)N[C]1[CH][CH][C]([CH][CH]1)c2coc(C)n2 |
SMILES | CCCC[C@H](N[C]1[CH][CH][C]([CH][CH]1)[C]1=COC(=[N]1)C)C |
Gibbs energy | -802.136949 |
Thermal correction to Energy | 0.398414 |
Thermal correction to Enthalpy | 0.399358 |
Thermal correction to Gibbs energy | 0.329686 |