GENERAL INFO

Title: 000154439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 F 1 N 1 O 2 S 2
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: -2327.35504877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5619 -4.6556 2.1956 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0809 -125.7276 -120.1543 8.1307 -3.5579 0.7880

JOB |

Energies

Energy Value Units
SCF Done: -2327.35505142 Eh
Zero-point correction 0.107363 Eh
Thermal correction to Energy 0.123418 Eh
Thermal correction to Enthalpy 0.124362 Eh
Thermal correction to Gibbs Free Energy 0.060180 Eh
Sum of electronic and zero-point Energies -2327.247688 Eh
Sum of electronic and thermal Energies -2327.231634 Eh
Sum of electronic and thermal Enthalpies -2327.230690 Eh
Sum of electronic and thermal Free Energies -2327.294871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 5.7101 -0.6408 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8916 -116.6594 -120.7187 11.9383 -1.6402 1.0647

Report data Creative Commons License
This HTML file Creative Commons License