GENERAL INFO

Title: 000142168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -742.109709457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3153 -0.0001 0.0010 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0674 -53.0427 -54.0083 0.0002 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -742.109709457 Eh
Zero-point correction 0.100337 Eh
Thermal correction to Energy 0.108695 Eh
Thermal correction to Enthalpy 0.109639 Eh
Thermal correction to Gibbs Free Energy 0.067011 Eh
Sum of electronic and zero-point Energies -742.009372 Eh
Sum of electronic and thermal Energies -742.001015 Eh
Sum of electronic and thermal Enthalpies -742.000070 Eh
Sum of electronic and thermal Free Energies -742.042699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3153 0.0000 0.0005 6.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3858 -53.0427 -54.0083 0.0000 -0.0016 -0.0002

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