GENERAL INFO

Title: 000105970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 7 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: -1231.86769842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0944 3.1685 -2.5464 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8964 -90.2672 -105.0000 -7.3514 -8.3035 6.5132

JOB |

Energies

Energy Value Units
SCF Done: -1231.86769892 Eh
Zero-point correction 0.134445 Eh
Thermal correction to Energy 0.150518 Eh
Thermal correction to Enthalpy 0.151463 Eh
Thermal correction to Gibbs Free Energy 0.090366 Eh
Sum of electronic and zero-point Energies -1231.733254 Eh
Sum of electronic and thermal Energies -1231.717181 Eh
Sum of electronic and thermal Enthalpies -1231.716236 Eh
Sum of electronic and thermal Free Energies -1231.777333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9950 3.1617 2.6706 5.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6043 -89.6925 -105.9434 8.3010 -7.4505 -6.3097

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