GENERAL INFO

Title: 000145037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79617
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: -1026.65187428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5321 -54.2348 -61.8518 -0.0001 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1026.65187428 Eh
Zero-point correction 0.079491 Eh
Thermal correction to Energy 0.086434 Eh
Thermal correction to Enthalpy 0.087378 Eh
Thermal correction to Gibbs Free Energy 0.047089 Eh
Sum of electronic and zero-point Energies -1026.572383 Eh
Sum of electronic and thermal Energies -1026.565440 Eh
Sum of electronic and thermal Enthalpies -1026.564496 Eh
Sum of electronic and thermal Free Energies -1026.604786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5321 -54.2348 -61.8518 0.0000 -0.0004 0.0001

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