GENERAL INFO

Title: 000135723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 2 N 4 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: -1584.96062984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0923 -9.3607 0.0175 11.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4069 -156.9387 -150.0752 -24.2748 7.3465 -1.0430

JOB |

Energies

Energy Value Units
SCF Done: -1584.96068103 Eh
Zero-point correction 0.305861 Eh
Thermal correction to Energy 0.328470 Eh
Thermal correction to Enthalpy 0.329414 Eh
Thermal correction to Gibbs Free Energy 0.253374 Eh
Sum of electronic and zero-point Energies -1584.654820 Eh
Sum of electronic and thermal Energies -1584.632211 Eh
Sum of electronic and thermal Enthalpies -1584.631267 Eh
Sum of electronic and thermal Free Energies -1584.707307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6777 -9.6176 0.0869 11.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8425 -161.5241 -149.8492 24.0877 7.2270 1.3544

Report data Creative Commons License
This HTML file Creative Commons License