GENERAL INFO

Title: 000131688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 1 N 3 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1353.31481296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2640 1.2168 -0.1533 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3890 -127.8199 -120.5400 10.1577 2.0538 2.3823

JOB |

Energies

Energy Value Units
SCF Done: -1353.31483937 Eh
Zero-point correction 0.271210 Eh
Thermal correction to Energy 0.291178 Eh
Thermal correction to Enthalpy 0.292122 Eh
Thermal correction to Gibbs Free Energy 0.219630 Eh
Sum of electronic and zero-point Energies -1353.043629 Eh
Sum of electronic and thermal Energies -1353.023662 Eh
Sum of electronic and thermal Enthalpies -1353.022718 Eh
Sum of electronic and thermal Free Energies -1353.095209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1077 0.5806 -1.2407 1.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8011 -118.7031 -127.0605 2.6123 -6.6965 -0.0104

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