GENERAL INFO

Title: 000078157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 3 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: -893.205855233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5432 -1.9931 -0.0004 7.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4051 -62.1146 -79.2766 3.5869 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -893.205885167 Eh
Zero-point correction 0.115743 Eh
Thermal correction to Energy 0.125614 Eh
Thermal correction to Enthalpy 0.126558 Eh
Thermal correction to Gibbs Free Energy 0.079085 Eh
Sum of electronic and zero-point Energies -893.090143 Eh
Sum of electronic and thermal Energies -893.080272 Eh
Sum of electronic and thermal Enthalpies -893.079327 Eh
Sum of electronic and thermal Free Energies -893.126800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6836 1.3540 0.0004 7.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5683 -61.5489 -79.2764 -1.6702 -0.0011 0.0002

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