GENERAL INFO

Title: 000206328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124094
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: -1521.28453596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2475 -2.8740 2.6394 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2474 -139.1949 -134.8719 -10.6560 10.1212 -4.0389

JOB |

Energies

Energy Value Units
SCF Done: -1521.28452791 Eh
Zero-point correction 0.224172 Eh
Thermal correction to Energy 0.243738 Eh
Thermal correction to Enthalpy 0.244682 Eh
Thermal correction to Gibbs Free Energy 0.173276 Eh
Sum of electronic and zero-point Energies -1521.060356 Eh
Sum of electronic and thermal Energies -1521.040790 Eh
Sum of electronic and thermal Enthalpies -1521.039846 Eh
Sum of electronic and thermal Free Energies -1521.111252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2192 2.0377 3.3293 3.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4897 -140.7127 -132.6563 -7.3922 -12.1109 2.6470

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