GENERAL INFO

Title: 000136063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1026.65410085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8064 -57.2834 -65.9281 -4.6777 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1026.65405653 Eh
Zero-point correction 0.078948 Eh
Thermal correction to Energy 0.085383 Eh
Thermal correction to Enthalpy 0.086327 Eh
Thermal correction to Gibbs Free Energy 0.047817 Eh
Sum of electronic and zero-point Energies -1026.575109 Eh
Sum of electronic and thermal Energies -1026.568674 Eh
Sum of electronic and thermal Enthalpies -1026.567730 Eh
Sum of electronic and thermal Free Energies -1026.606240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9852 -54.1061 -65.9275 5.4029 0.0003 -0.0001

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