GENERAL INFO

Title: 000015380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 S 2
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: -914.891034501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.5733 -0.0021 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7416 -48.5818 -48.8575 0.0002 0.0002 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -914.891034502 Eh
Zero-point correction 0.103098 Eh
Thermal correction to Energy 0.110482 Eh
Thermal correction to Enthalpy 0.111426 Eh
Thermal correction to Gibbs Free Energy 0.070581 Eh
Sum of electronic and zero-point Energies -914.787937 Eh
Sum of electronic and thermal Energies -914.780552 Eh
Sum of electronic and thermal Enthalpies -914.779608 Eh
Sum of electronic and thermal Free Energies -914.820453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5733 0.0001 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7416 -47.5176 -48.8575 0.0000 0.0002 0.0001

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