GENERAL INFO

Title: 000248064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7F3N2OS
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: -1152.33200148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3382 -2.5454 -0.1295 6.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7532 -88.2903 -88.4531 1.5788 -0.8983 0.0503

JOB |

Energies

Energy Value Units
SCF Done: -1152.33199244 Eh
Zero-point correction 0.137298 Eh
Thermal correction to Energy 0.151622 Eh
Thermal correction to Enthalpy 0.152566 Eh
Thermal correction to Gibbs Free Energy 0.094714 Eh
Sum of electronic and zero-point Energies -1152.194695 Eh
Sum of electronic and thermal Energies -1152.180371 Eh
Sum of electronic and thermal Enthalpies -1152.179427 Eh
Sum of electronic and thermal Free Energies -1152.237279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0006 3.2645 -0.0081 6.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0087 -87.3529 -88.4982 -0.2180 0.0316 0.0310

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