GENERAL INFO

Title: 000138705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 3 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: -854.037360300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 0.0001 -1.2721 2.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8225 -61.7921 -68.6254 -0.0004 7.3364 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -854.037358260 Eh
Zero-point correction 0.087234 Eh
Thermal correction to Energy 0.096014 Eh
Thermal correction to Enthalpy 0.096958 Eh
Thermal correction to Gibbs Free Energy 0.052474 Eh
Sum of electronic and zero-point Energies -853.950124 Eh
Sum of electronic and thermal Energies -853.941345 Eh
Sum of electronic and thermal Enthalpies -853.940400 Eh
Sum of electronic and thermal Free Energies -853.984884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 0.0000 -1.2914 2.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4952 -61.7921 -68.9016 -0.0001 -6.8562 0.0001

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