GENERAL INFO

Title: 000149726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 F 1 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: -1716.37970968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1243 -1.1312 1.1137 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.6402 -164.3099 -163.7303 -10.4484 -10.3928 -2.6815

JOB |

Energies

Energy Value Units
SCF Done: -1716.37967751 Eh
Zero-point correction 0.386320 Eh
Thermal correction to Energy 0.414744 Eh
Thermal correction to Enthalpy 0.415688 Eh
Thermal correction to Gibbs Free Energy 0.324749 Eh
Sum of electronic and zero-point Energies -1715.993357 Eh
Sum of electronic and thermal Energies -1715.964933 Eh
Sum of electronic and thermal Enthalpies -1715.963989 Eh
Sum of electronic and thermal Free Energies -1716.054928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2174 1.4195 0.3163 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4376 -161.6482 -165.7150 5.1483 12.0680 0.3590

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