GENERAL INFO

Title: 000238947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8I2S2
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: -1280.24476700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 0.8871 -0.0584 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3238 -137.1368 -137.9646 0.5494 6.5772 -0.3518

JOB |

Energies

Energy Value Units
SCF Done: -1280.24473612 Eh
Zero-point correction 0.159023 Eh
Thermal correction to Energy 0.175231 Eh
Thermal correction to Enthalpy 0.176175 Eh
Thermal correction to Gibbs Free Energy 0.107524 Eh
Sum of electronic and zero-point Energies -1280.085713 Eh
Sum of electronic and thermal Energies -1280.069505 Eh
Sum of electronic and thermal Enthalpies -1280.068561 Eh
Sum of electronic and thermal Free Energies -1280.137212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 -0.8890 -0.0027 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2754 -138.6939 -139.0627 -0.1702 -6.1296 -0.1719

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