GENERAL INFO

Title: 000019410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 1 N 1 S 1
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: -772.105319830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1290 2.8467 -1.7458 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8980 -86.2738 -84.0642 -7.9189 2.6767 -5.0483

JOB |

Energies

Energy Value Units
SCF Done: -772.105229339 Eh
Zero-point correction 0.116682 Eh
Thermal correction to Energy 0.126764 Eh
Thermal correction to Enthalpy 0.127708 Eh
Thermal correction to Gibbs Free Energy 0.077028 Eh
Sum of electronic and zero-point Energies -771.988547 Eh
Sum of electronic and thermal Energies -771.978465 Eh
Sum of electronic and thermal Enthalpies -771.977521 Eh
Sum of electronic and thermal Free Energies -772.028201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3353 3.2596 0.1287 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6906 -76.1103 -89.1254 -10.5589 -0.7303 -0.4972

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