GENERAL INFO

Title: 000143751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1259.79174819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2168 -0.0021 -0.0045 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4367 -84.8796 -102.1067 0.0022 0.0050 -1.7312

JOB |

Energies

Energy Value Units
SCF Done: -1259.79173070 Eh
Zero-point correction 0.198697 Eh
Thermal correction to Energy 0.211936 Eh
Thermal correction to Enthalpy 0.212880 Eh
Thermal correction to Gibbs Free Energy 0.158360 Eh
Sum of electronic and zero-point Energies -1259.593034 Eh
Sum of electronic and thermal Energies -1259.579795 Eh
Sum of electronic and thermal Enthalpies -1259.578851 Eh
Sum of electronic and thermal Free Energies -1259.633371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2165 -0.0031 0.0041 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0441 -85.6659 -101.3192 0.0247 -0.0094 -3.9925

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