GENERAL INFO

Title: 000044597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 S 3
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: -1656.55312407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 3.8548 0.7916 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0946 -101.3474 -116.3276 -10.2784 -6.4954 1.3222

JOB |

Energies

Energy Value Units
SCF Done: -1656.55313383 Eh
Zero-point correction 0.180654 Eh
Thermal correction to Energy 0.195270 Eh
Thermal correction to Enthalpy 0.196214 Eh
Thermal correction to Gibbs Free Energy 0.137429 Eh
Sum of electronic and zero-point Energies -1656.372480 Eh
Sum of electronic and thermal Energies -1656.357864 Eh
Sum of electronic and thermal Enthalpies -1656.356920 Eh
Sum of electronic and thermal Free Energies -1656.415705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5574 3.6156 -0.2145 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9796 -97.9578 -115.6416 -7.0593 -4.4479 0.4057

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