GENERAL INFO

Title: 000284488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2O3S
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: -2083.17310068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5857 2.5939 4.4231 8.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0638 -142.4542 -147.2547 1.7364 -5.9280 1.0288

JOB |

Energies

Energy Value Units
SCF Done: -2083.17305706 Eh
Zero-point correction 0.223464 Eh
Thermal correction to Energy 0.243319 Eh
Thermal correction to Enthalpy 0.244264 Eh
Thermal correction to Gibbs Free Energy 0.172620 Eh
Sum of electronic and zero-point Energies -2082.949593 Eh
Sum of electronic and thermal Energies -2082.929738 Eh
Sum of electronic and thermal Enthalpies -2082.928793 Eh
Sum of electronic and thermal Free Energies -2083.000438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4910 3.2556 -4.1149 8.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1784 -142.2192 -147.0724 1.1720 -8.1815 -0.8862

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