GENERAL INFO

Title: 000122028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 3 N 1 O 1 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: -1367.04909400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.0159 -2.1355 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6680 -125.0150 -120.2852 -19.0001 -0.1864 -7.4550

JOB |

Energies

Energy Value Units
SCF Done: -1367.04907959 Eh
Zero-point correction 0.228325 Eh
Thermal correction to Energy 0.248189 Eh
Thermal correction to Enthalpy 0.249133 Eh
Thermal correction to Gibbs Free Energy 0.178121 Eh
Sum of electronic and zero-point Energies -1366.820754 Eh
Sum of electronic and thermal Energies -1366.800891 Eh
Sum of electronic and thermal Enthalpies -1366.799946 Eh
Sum of electronic and thermal Free Energies -1366.870958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 -0.3351 -2.4878 2.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8617 -128.6816 -118.4611 -16.6408 10.2371 0.8711

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