GENERAL INFO

Title: 000006918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -740.933749353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -1.6548 0.0001 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8155 -51.2490 -55.6497 -3.8144 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -740.933740616 Eh
Zero-point correction 0.079091 Eh
Thermal correction to Energy 0.086116 Eh
Thermal correction to Enthalpy 0.087061 Eh
Thermal correction to Gibbs Free Energy 0.047037 Eh
Sum of electronic and zero-point Energies -740.854650 Eh
Sum of electronic and thermal Energies -740.847624 Eh
Sum of electronic and thermal Enthalpies -740.846680 Eh
Sum of electronic and thermal Free Energies -740.886704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9728 1.7728 -0.0001 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5268 -51.8308 -55.6498 3.7484 0.0000 0.0000

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