GENERAL INFO

Title: 000091759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 2 N 5 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: -1483.03038671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6335 -7.1435 2.0936 10.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1648 -141.4388 -136.6675 -15.1046 -10.4927 2.0963

JOB |

Energies

Energy Value Units
SCF Done: -1483.03033849 Eh
Zero-point correction 0.201966 Eh
Thermal correction to Energy 0.221286 Eh
Thermal correction to Enthalpy 0.222230 Eh
Thermal correction to Gibbs Free Energy 0.151002 Eh
Sum of electronic and zero-point Energies -1482.828373 Eh
Sum of electronic and thermal Energies -1482.809052 Eh
Sum of electronic and thermal Enthalpies -1482.808108 Eh
Sum of electronic and thermal Free Energies -1482.879337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9438 6.4126 3.0755 10.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3912 -137.8095 -138.0854 -16.7389 6.3848 -2.2575

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