GENERAL INFO

Title: 000184312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 I 1 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: -1666.17291426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3735 -0.9848 0.0577 1.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2448 -117.9703 -137.6541 0.5639 0.2357 -0.2969

JOB |

Energies

Energy Value Units
SCF Done: -1666.17291408 Eh
Zero-point correction 0.147454 Eh
Thermal correction to Energy 0.162543 Eh
Thermal correction to Enthalpy 0.163487 Eh
Thermal correction to Gibbs Free Energy 0.100487 Eh
Sum of electronic and zero-point Energies -1666.025460 Eh
Sum of electronic and thermal Energies -1666.010371 Eh
Sum of electronic and thermal Enthalpies -1666.009427 Eh
Sum of electronic and thermal Free Energies -1666.072427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3882 0.9655 0.0071 1.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6039 -117.7027 -137.6551 -1.1519 0.1146 -0.0007

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