GENERAL INFO

Title: 000006625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 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: -1929.50115412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 4.1477 -0.0009 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7737 -141.2372 -108.2157 -0.0223 0.0234 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1929.50115410 Eh
Zero-point correction 0.165588 Eh
Thermal correction to Energy 0.181418 Eh
Thermal correction to Enthalpy 0.182362 Eh
Thermal correction to Gibbs Free Energy 0.119403 Eh
Sum of electronic and zero-point Energies -1929.335566 Eh
Sum of electronic and thermal Energies -1929.319736 Eh
Sum of electronic and thermal Enthalpies -1929.318792 Eh
Sum of electronic and thermal Free Energies -1929.381752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -4.1477 -0.0007 4.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7736 -142.4232 -108.2158 0.0011 -0.0479 -0.0113

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