GENERAL INFO

Title: 000006496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -703.829336202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -5.3524 0.0085 5.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7359 -49.2781 -61.0556 0.0057 -0.0012 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -703.829336200 Eh
Zero-point correction 0.088328 Eh
Thermal correction to Energy 0.095788 Eh
Thermal correction to Enthalpy 0.096733 Eh
Thermal correction to Gibbs Free Energy 0.056672 Eh
Sum of electronic and zero-point Energies -703.741009 Eh
Sum of electronic and thermal Energies -703.733548 Eh
Sum of electronic and thermal Enthalpies -703.732604 Eh
Sum of electronic and thermal Free Energies -703.772664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 5.3524 -0.0006 5.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7359 -48.3216 -61.0556 -0.0009 0.0005 0.0069

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