GENERAL INFO

Title: 000005086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2945
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: -1200.78028272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3986 -3.3581 -2.4853 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5601 -104.8835 -113.5347 -5.0923 -0.4638 -0.1665

JOB |

Energies

Energy Value Units
SCF Done: -1200.78029903 Eh
Zero-point correction 0.223892 Eh
Thermal correction to Energy 0.240885 Eh
Thermal correction to Enthalpy 0.241829 Eh
Thermal correction to Gibbs Free Energy 0.176536 Eh
Sum of electronic and zero-point Energies -1200.556407 Eh
Sum of electronic and thermal Energies -1200.539414 Eh
Sum of electronic and thermal Enthalpies -1200.538470 Eh
Sum of electronic and thermal Free Energies -1200.603763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 3.7406 1.8922 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1595 -106.3746 -113.4164 4.3365 -2.8680 -2.7906

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