GENERAL INFO

Title: 000020273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 O 4 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: -929.298010053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.0200 -0.0001 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6362 -75.8648 -70.4686 0.0006 0.0275 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -929.298010053 Eh
Zero-point correction 0.092501 Eh
Thermal correction to Energy 0.102583 Eh
Thermal correction to Enthalpy 0.103527 Eh
Thermal correction to Gibbs Free Energy 0.055904 Eh
Sum of electronic and zero-point Energies -929.205509 Eh
Sum of electronic and thermal Energies -929.195427 Eh
Sum of electronic and thermal Enthalpies -929.194483 Eh
Sum of electronic and thermal Free Energies -929.242106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0200 0.0001 4.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6362 -75.0066 -70.4686 0.0001 -0.0275 -0.0005

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