GENERAL INFO

Title: 000069713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 1 S 2
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: -1217.15594911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -4.9560 0.0068 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3309 -87.1544 -87.0404 -0.0665 -0.5558 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1217.15594582 Eh
Zero-point correction 0.121137 Eh
Thermal correction to Energy 0.131563 Eh
Thermal correction to Enthalpy 0.132508 Eh
Thermal correction to Gibbs Free Energy 0.083515 Eh
Sum of electronic and zero-point Energies -1217.034809 Eh
Sum of electronic and thermal Energies -1217.024382 Eh
Sum of electronic and thermal Enthalpies -1217.023438 Eh
Sum of electronic and thermal Free Energies -1217.072431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.9561 -0.0060 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3235 -85.1571 -87.0477 0.0006 -0.3709 0.0271

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