GENERAL INFO

Title: 000255851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4O4S
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: -929.299929911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5013 -1.9249 0.0002 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1606 -62.5565 -70.4426 2.1454 -0.0014 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -929.299920733 Eh
Zero-point correction 0.092595 Eh
Thermal correction to Energy 0.102614 Eh
Thermal correction to Enthalpy 0.103558 Eh
Thermal correction to Gibbs Free Energy 0.056068 Eh
Sum of electronic and zero-point Energies -929.207326 Eh
Sum of electronic and thermal Energies -929.197307 Eh
Sum of electronic and thermal Enthalpies -929.196362 Eh
Sum of electronic and thermal Free Energies -929.243853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 1.9073 0.0002 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1878 -61.9600 -70.4426 1.4848 0.0014 0.0006

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