GENERAL INFO

Title: 000131501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 F 1 N 4 O 3 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: -1675.10083726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2991 -5.9138 0.3256 8.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0097 -166.5544 -167.6107 -2.6181 4.9923 -2.8218

JOB |

Energies

Energy Value Units
SCF Done: -1675.10077916 Eh
Zero-point correction 0.333284 Eh
Thermal correction to Energy 0.357869 Eh
Thermal correction to Enthalpy 0.358813 Eh
Thermal correction to Gibbs Free Energy 0.279290 Eh
Sum of electronic and zero-point Energies -1674.767495 Eh
Sum of electronic and thermal Energies -1674.742910 Eh
Sum of electronic and thermal Enthalpies -1674.741966 Eh
Sum of electronic and thermal Free Energies -1674.821489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1752 6.0306 0.5080 8.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8284 -167.1455 -168.2716 3.9711 -4.6980 -2.4766

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