Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1ccc(cc1)[C@H]2C(=C(NC(=O)N2)C)C(=O)OC |
Molar mass | 260.11609 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.72366 |
Number of basis functions | 317 |
Zero Point Vibrational Energy | 0.306669 |
InChI | InChI=1/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1/f/h15-16H |
Number of occupied orbitals | 69 |
Energy at 0K | -872.702169 |
Input SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(cc1)C |
Number of orbitals | 317 |
Number of virtual orbitals | 248 |
Standard InChI | InChI=1S/C14H16N2O3/c1-8-4-6-10(7-5-8)12-11(13(17)19-3)9(2)15-14(18)16-12/h4-7,12H,1-3H3,(H2,15,16,18)/t12-/m0/s1 |
Total Energy | -872.684735 |
Entropy | 2.216368D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -872.683791 |
Standard InChI Key | InChIKey=DKVKSVGPBRENPW-LBPRGKRZSA-N |
Final Isomeric SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1[C]2[CH][CH][C](C)[CH][CH]2 |
SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)C |
Gibbs energy | -872.749872 |
Thermal correction to Energy | 0.324103 |
Thermal correction to Enthalpy | 0.325047 |
Thermal correction to Gibbs energy | 0.258967 |