GENERAL INFO

Title: 000019310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 S 3
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: -1273.64258694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.0030 1.5909 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4305 -56.3564 -54.7586 -4.2673 0.0027 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1273.64259707 Eh
Zero-point correction 0.077375 Eh
Thermal correction to Energy 0.085974 Eh
Thermal correction to Enthalpy 0.086919 Eh
Thermal correction to Gibbs Free Energy 0.042577 Eh
Sum of electronic and zero-point Energies -1273.565222 Eh
Sum of electronic and thermal Energies -1273.556623 Eh
Sum of electronic and thermal Enthalpies -1273.555678 Eh
Sum of electronic and thermal Free Energies -1273.600020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.3868 -1.5431 1.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0010 -54.7342 -54.0069 5.6981 1.4176 -0.1999

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