GENERAL INFO

Title: 000180045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 3 N 3 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: -1474.18297263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9876 -4.5643 -4.3427 6.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1280 -114.6529 -134.7136 -0.3554 6.0416 -0.2469

JOB |

Energies

Energy Value Units
SCF Done: -1474.18288051 Eh
Zero-point correction 0.208529 Eh
Thermal correction to Energy 0.227223 Eh
Thermal correction to Enthalpy 0.228167 Eh
Thermal correction to Gibbs Free Energy 0.160386 Eh
Sum of electronic and zero-point Energies -1473.974351 Eh
Sum of electronic and thermal Energies -1473.955657 Eh
Sum of electronic and thermal Enthalpies -1473.954713 Eh
Sum of electronic and thermal Free Energies -1474.022494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1504 5.8172 2.2018 6.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2174 -115.3689 -130.6047 -0.3678 -6.7672 -3.9992

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