GENERAL INFO

Title: 000178203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1039.13929913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7337 2.2751 -0.0030 6.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3999 -74.6867 -79.3437 -5.2939 0.0443 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1039.13930182 Eh
Zero-point correction 0.128678 Eh
Thermal correction to Energy 0.141230 Eh
Thermal correction to Enthalpy 0.142174 Eh
Thermal correction to Gibbs Free Energy 0.087525 Eh
Sum of electronic and zero-point Energies -1039.010624 Eh
Sum of electronic and thermal Energies -1038.998072 Eh
Sum of electronic and thermal Enthalpies -1038.997127 Eh
Sum of electronic and thermal Free Energies -1039.051777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7680 2.1867 0.0056 6.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4281 -75.1836 -79.3436 -6.4706 0.0487 0.0105

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