GENERAL INFO

Title: 000151083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -732.861736384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1127 2.0142 -0.2954 2.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1514 -72.5147 -82.7532 -0.3351 0.1602 -1.2757

JOB |

Energies

Energy Value Units
SCF Done: -732.861598441 Eh
Zero-point correction 0.089081 Eh
Thermal correction to Energy 0.098376 Eh
Thermal correction to Enthalpy 0.099320 Eh
Thermal correction to Gibbs Free Energy 0.050692 Eh
Sum of electronic and zero-point Energies -732.772517 Eh
Sum of electronic and thermal Energies -732.763222 Eh
Sum of electronic and thermal Enthalpies -732.762278 Eh
Sum of electronic and thermal Free Energies -732.810906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7009 2.3902 -0.0009 2.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1346 -70.1387 -82.9068 4.7268 -0.0066 0.0059

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