GENERAL INFO

Title: 000070018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 3 N 1 O 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: -1172.04045212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7815 0.1115 2.9675 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1531 -83.5737 -90.7417 -0.4450 15.7146 -0.0349

JOB |

Energies

Energy Value Units
SCF Done: -1172.04046118 Eh
Zero-point correction 0.124049 Eh
Thermal correction to Energy 0.137287 Eh
Thermal correction to Enthalpy 0.138231 Eh
Thermal correction to Gibbs Free Energy 0.083313 Eh
Sum of electronic and zero-point Energies -1171.916413 Eh
Sum of electronic and thermal Energies -1171.903174 Eh
Sum of electronic and thermal Enthalpies -1171.902230 Eh
Sum of electronic and thermal Free Energies -1171.957149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8477 0.1072 2.9494 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7961 -83.5713 -91.5748 -0.4462 15.3298 -0.0410

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