GENERAL INFO

Title: 000187934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 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: -1200.79279587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9040 -0.8153 0.3230 6.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8681 -122.3127 -109.6870 1.9233 -0.5454 6.3577

JOB |

Energies

Energy Value Units
SCF Done: -1200.79281021 Eh
Zero-point correction 0.226998 Eh
Thermal correction to Energy 0.242300 Eh
Thermal correction to Enthalpy 0.243244 Eh
Thermal correction to Gibbs Free Energy 0.183604 Eh
Sum of electronic and zero-point Energies -1200.565812 Eh
Sum of electronic and thermal Energies -1200.550510 Eh
Sum of electronic and thermal Enthalpies -1200.549566 Eh
Sum of electronic and thermal Free Energies -1200.609207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9022 -0.8453 0.2799 6.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3642 -122.6720 -109.0493 2.9777 -0.5318 5.6070

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