GENERAL INFO

Title: 000211686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8INOS2
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: -1322.56839022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0328 -1.5534 -0.5250 2.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9379 -127.7482 -113.1230 6.4749 1.5132 -9.3528

JOB |

Energies

Energy Value Units
SCF Done: -1322.56834380 Eh
Zero-point correction 0.156417 Eh
Thermal correction to Energy 0.170978 Eh
Thermal correction to Enthalpy 0.171922 Eh
Thermal correction to Gibbs Free Energy 0.111446 Eh
Sum of electronic and zero-point Energies -1322.411927 Eh
Sum of electronic and thermal Energies -1322.397366 Eh
Sum of electronic and thermal Enthalpies -1322.396421 Eh
Sum of electronic and thermal Free Energies -1322.456898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8591 -1.8087 0.3096 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0389 -128.8106 -109.8759 -11.5249 1.2813 4.9237

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