GENERAL INFO

Title: 000206321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10F4N2S
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: -1521.28367548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 -4.6953 1.9097 5.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8018 -144.4277 -133.6753 2.0068 15.6211 -3.5845

JOB |

Energies

Energy Value Units
SCF Done: -1521.28368061 Eh
Zero-point correction 0.224176 Eh
Thermal correction to Energy 0.243730 Eh
Thermal correction to Enthalpy 0.244674 Eh
Thermal correction to Gibbs Free Energy 0.173351 Eh
Sum of electronic and zero-point Energies -1521.059505 Eh
Sum of electronic and thermal Energies -1521.039951 Eh
Sum of electronic and thermal Enthalpies -1521.039007 Eh
Sum of electronic and thermal Free Energies -1521.110330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 4.3054 2.6754 5.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4134 -144.1906 -132.2990 5.0090 -14.6227 1.6034

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