GENERAL INFO

Title: 000178204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 3 N 2 S 1
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: -1077.16470249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9489 -2.9083 0.9667 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7932 -81.8758 -82.8626 5.0893 1.2069 0.5235

JOB |

Energies

Energy Value Units
SCF Done: -1077.16470189 Eh
Zero-point correction 0.133732 Eh
Thermal correction to Energy 0.146896 Eh
Thermal correction to Enthalpy 0.147840 Eh
Thermal correction to Gibbs Free Energy 0.091402 Eh
Sum of electronic and zero-point Energies -1077.030970 Eh
Sum of electronic and thermal Energies -1077.017806 Eh
Sum of electronic and thermal Enthalpies -1077.016862 Eh
Sum of electronic and thermal Free Energies -1077.073300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9801 3.0122 0.1100 5.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2047 -82.9689 -82.8840 5.5136 -1.8497 -0.1581

Report data Creative Commons License
This HTML file Creative Commons License