GENERAL INFO

Title: 000131923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1622.98527061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0683 -9.6487 -2.6457 12.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9369 -165.1934 -157.6376 24.9002 -2.0241 -5.3051

JOB |

Energies

Energy Value Units
SCF Done: -1622.98514824 Eh
Zero-point correction 0.310021 Eh
Thermal correction to Energy 0.333781 Eh
Thermal correction to Enthalpy 0.334725 Eh
Thermal correction to Gibbs Free Energy 0.256146 Eh
Sum of electronic and zero-point Energies -1622.675127 Eh
Sum of electronic and thermal Energies -1622.651368 Eh
Sum of electronic and thermal Enthalpies -1622.650423 Eh
Sum of electronic and thermal Free Energies -1622.729002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4565 -10.3496 -1.1180 12.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6749 -171.9035 -155.9980 22.7876 -6.5216 -3.7335

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