GENERAL INFO

Title: 000151936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2 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: -819.351600629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6632 -5.2472 1.0128 5.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7366 -63.4822 -68.2164 -4.4512 5.3196 1.6824

JOB |

Energies

Energy Value Units
SCF Done: -819.351605667 Eh
Zero-point correction 0.132611 Eh
Thermal correction to Energy 0.142944 Eh
Thermal correction to Enthalpy 0.143888 Eh
Thermal correction to Gibbs Free Energy 0.096673 Eh
Sum of electronic and zero-point Energies -819.218995 Eh
Sum of electronic and thermal Energies -819.208661 Eh
Sum of electronic and thermal Enthalpies -819.207717 Eh
Sum of electronic and thermal Free Energies -819.254933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6499 -5.2891 0.8100 5.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9841 -63.6292 -68.2170 -3.0643 4.8633 2.0049

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