GENERAL INFO

Title: 000279780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12F2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1137.44209881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 3.4933 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9425 -90.9632 -107.9321 -0.0003 0.0002 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1137.44209881 Eh
Zero-point correction 0.217872 Eh
Thermal correction to Energy 0.232673 Eh
Thermal correction to Enthalpy 0.233617 Eh
Thermal correction to Gibbs Free Energy 0.171961 Eh
Sum of electronic and zero-point Energies -1137.224227 Eh
Sum of electronic and thermal Energies -1137.209426 Eh
Sum of electronic and thermal Enthalpies -1137.208482 Eh
Sum of electronic and thermal Free Energies -1137.270138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 3.4933 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9425 -90.9632 -107.9550 -0.0003 0.0000 -0.0022

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