Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1cc(c(cc1C(=O)[O-])F)NC(=O)N2CC[C@H](C2)[NH3+] |
Molar mass | 267.10192 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.3699 |
Number of basis functions | 313 |
Zero Point Vibrational Energy | 0.284955 |
InChI | InChI=1/C12H14FN3O3/c13-9-5-7(11(17)18)1-2-10(9)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6H2,14H3,(H,15,19)/t8-/m1/s1/f/h15H |
Number of occupied orbitals | 70 |
Energy at 0K | -949.590939 |
Input SMILES | O=C(N1CC[C@H](C1)[NH3+])Nc1ccc(cc1F)C(=O)[O-] |
Number of orbitals | 313 |
Number of virtual orbitals | 243 |
Standard InChI | InChI=1S/C12H14FN3O3/c13-9-5-7(11(17)18)1-2-10(9)15-12(19)16-4-3-8(14)6-16/h1-2,5,8H,3-4,6H2,14H3,(H,15,19)/t8-/m1/s1 |
Total Energy | -949.575434 |
Entropy | 2.036659D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -949.57449 |
Standard InChI Key | InChIKey=XAQHQDLETQSKBD-MRVPVSSYSA-N |
Final Isomeric SMILES | [NH3][C@@H]1CCN(C1)[C]([O])N[C]2[CH][CH][C]([CH][C]2F)[C](=O)=O |
SMILES | [NH3][C@@H]1CCN(C1)[C]([NH][C]1[CH][CH][C]([CH][C]1F)[C](=O)=O)[O] |
Gibbs energy | -949.635213 |
Thermal correction to Energy | 0.300459 |
Thermal correction to Enthalpy | 0.301403 |
Thermal correction to Gibbs energy | 0.24068 |