GENERAL INFO

Title: 000041135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 2 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: -1409.93427850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4825 0.0994 -5.0551 6.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8687 -99.9378 -108.5186 2.5637 6.2936 2.5615

JOB |

Energies

Energy Value Units
SCF Done: -1409.93426940 Eh
Zero-point correction 0.207119 Eh
Thermal correction to Energy 0.223413 Eh
Thermal correction to Enthalpy 0.224357 Eh
Thermal correction to Gibbs Free Energy 0.163030 Eh
Sum of electronic and zero-point Energies -1409.727151 Eh
Sum of electronic and thermal Energies -1409.710856 Eh
Sum of electronic and thermal Enthalpies -1409.709912 Eh
Sum of electronic and thermal Free Energies -1409.771239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3700 -0.3280 5.1429 6.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5990 -100.5764 -108.8503 -3.2665 -7.4087 2.7370

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