GENERAL INFO

Title: 000142413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76407
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: -740.901684476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.0489 -0.3061 4.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9505 -52.9785 -55.6482 -0.0002 0.0001 0.7118

JOB |

Energies

Energy Value Units
SCF Done: -740.901690785 Eh
Zero-point correction 0.078697 Eh
Thermal correction to Energy 0.085385 Eh
Thermal correction to Enthalpy 0.086330 Eh
Thermal correction to Gibbs Free Energy 0.047717 Eh
Sum of electronic and zero-point Energies -740.822994 Eh
Sum of electronic and thermal Energies -740.816305 Eh
Sum of electronic and thermal Enthalpies -740.815361 Eh
Sum of electronic and thermal Free Energies -740.853974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0604 0.0056 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9504 -50.8906 -55.7401 0.0000 0.0000 -0.0018

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