GENERAL INFO

Title: 000142997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 1 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: -1037.47062628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0505 1.4931 0.0006 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1298 -76.3364 -85.9518 -0.8808 0.0006 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1037.47054994 Eh
Zero-point correction 0.068680 Eh
Thermal correction to Energy 0.076851 Eh
Thermal correction to Enthalpy 0.077795 Eh
Thermal correction to Gibbs Free Energy 0.033278 Eh
Sum of electronic and zero-point Energies -1037.401870 Eh
Sum of electronic and thermal Energies -1037.393699 Eh
Sum of electronic and thermal Enthalpies -1037.392755 Eh
Sum of electronic and thermal Free Energies -1037.437272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9144 1.5802 0.0006 1.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8380 -75.3453 -85.9521 -3.6138 -0.0004 -0.0006

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