GENERAL INFO

Title: 000136315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69726
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: -1172.03466339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8610 -0.0370 3.2319 9.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2347 -84.8678 -97.7946 -0.0017 0.9278 0.1467

JOB |

Energies

Energy Value Units
SCF Done: -1172.03466517 Eh
Zero-point correction 0.124664 Eh
Thermal correction to Energy 0.137983 Eh
Thermal correction to Enthalpy 0.138927 Eh
Thermal correction to Gibbs Free Energy 0.084195 Eh
Sum of electronic and zero-point Energies -1171.910001 Eh
Sum of electronic and thermal Energies -1171.896683 Eh
Sum of electronic and thermal Enthalpies -1171.895738 Eh
Sum of electronic and thermal Free Energies -1171.950470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8805 3.1782 -0.0268 9.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3499 -97.6007 -84.8673 -0.1615 -0.0010 0.1192

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