GENERAL INFO

Title: 000137506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -587.237369638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8124 0.0180 0.0000 0.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0784 -34.2098 -34.2055 0.1539 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -587.237370614 Eh
Zero-point correction 0.018284 Eh
Thermal correction to Energy 0.022971 Eh
Thermal correction to Enthalpy 0.023915 Eh
Thermal correction to Gibbs Free Energy -0.007700 Eh
Sum of electronic and zero-point Energies -587.219087 Eh
Sum of electronic and thermal Energies -587.214400 Eh
Sum of electronic and thermal Enthalpies -587.213455 Eh
Sum of electronic and thermal Free Energies -587.245071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 -0.8107 0.0000 0.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2751 -38.9054 -34.2055 -0.5687 0.0000 0.0000

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