GENERAL INFO

Title: 000010039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 O 1 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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -511.193848493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 0.0001 0.0000 0.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3559 -23.3299 -23.3299 0.0007 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -511.193848501 Eh
Zero-point correction 0.008439 Eh
Thermal correction to Energy 0.011381 Eh
Thermal correction to Enthalpy 0.012326 Eh
Thermal correction to Gibbs Free Energy -0.014183 Eh
Sum of electronic and zero-point Energies -511.185410 Eh
Sum of electronic and thermal Energies -511.182467 Eh
Sum of electronic and thermal Enthalpies -511.181523 Eh
Sum of electronic and thermal Free Energies -511.208031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6584 0.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3299 -23.3299 -25.8850 0.0000 0.0000 0.0000

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