GENERAL INFO

Title: 000007049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -968.345828512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0872 2.8918 -1.0476 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3322 -84.6316 -80.1470 -11.0512 -8.7082 1.1079

JOB |

Energies

Energy Value Units
SCF Done: -968.345861710 Eh
Zero-point correction 0.117106 Eh
Thermal correction to Energy 0.129069 Eh
Thermal correction to Enthalpy 0.130013 Eh
Thermal correction to Gibbs Free Energy 0.078784 Eh
Sum of electronic and zero-point Energies -968.228756 Eh
Sum of electronic and thermal Energies -968.216793 Eh
Sum of electronic and thermal Enthalpies -968.215849 Eh
Sum of electronic and thermal Free Energies -968.267077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6115 -3.1803 1.4341 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3926 -80.8685 -81.1424 14.2982 6.8281 2.5673

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