GENERAL INFO

Title: 000011451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -930.302300120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9658 -0.0074 1.3359 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3191 -63.5384 -76.0386 -0.2643 8.2458 -0.6538

JOB |

Energies

Energy Value Units
SCF Done: -930.302285423 Eh
Zero-point correction 0.111874 Eh
Thermal correction to Energy 0.123037 Eh
Thermal correction to Enthalpy 0.123982 Eh
Thermal correction to Gibbs Free Energy 0.074502 Eh
Sum of electronic and zero-point Energies -930.190412 Eh
Sum of electronic and thermal Energies -930.179248 Eh
Sum of electronic and thermal Enthalpies -930.178304 Eh
Sum of electronic and thermal Free Energies -930.227783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9206 0.0067 1.4320 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4940 -63.6083 -76.5975 -0.4278 7.9674 -0.8799

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