GENERAL INFO

Title: 000187940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 S 2
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: -1761.21085962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9347 0.5348 1.5386 8.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2290 -148.8084 -135.4444 -1.1726 -17.4400 -8.4377

JOB |

Energies

Energy Value Units
SCF Done: -1761.21077363 Eh
Zero-point correction 0.236357 Eh
Thermal correction to Energy 0.255135 Eh
Thermal correction to Enthalpy 0.256079 Eh
Thermal correction to Gibbs Free Energy 0.187052 Eh
Sum of electronic and zero-point Energies -1760.974417 Eh
Sum of electronic and thermal Energies -1760.955639 Eh
Sum of electronic and thermal Enthalpies -1760.954694 Eh
Sum of electronic and thermal Free Energies -1761.023722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0130 0.7909 -0.8783 8.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0065 -146.2560 -135.7077 17.1755 -9.0453 -8.3421

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