GENERAL INFO

Title: 000255853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156117
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: -929.289539246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.7278 0.0000 2.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0231 -70.8806 -73.9418 0.0031 0.5417 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -929.289539632 Eh
Zero-point correction 0.092368 Eh
Thermal correction to Energy 0.102417 Eh
Thermal correction to Enthalpy 0.103361 Eh
Thermal correction to Gibbs Free Energy 0.055623 Eh
Sum of electronic and zero-point Energies -929.197171 Eh
Sum of electronic and thermal Energies -929.187122 Eh
Sum of electronic and thermal Enthalpies -929.186178 Eh
Sum of electronic and thermal Free Energies -929.233917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 2.7278 0.0000 2.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0330 -72.1269 -73.9321 -0.0555 0.7112 -0.0022

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