GENERAL INFO

Title: 000275292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10INO2S
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: -962.641546061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8877 -0.6808 -3.1024 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8267 -102.0856 -119.4314 -9.1294 3.6135 1.5482

JOB |

Energies

Energy Value Units
SCF Done: -962.641497035 Eh
Zero-point correction 0.171815 Eh
Thermal correction to Energy 0.186462 Eh
Thermal correction to Enthalpy 0.187406 Eh
Thermal correction to Gibbs Free Energy 0.125744 Eh
Sum of electronic and zero-point Energies -962.469682 Eh
Sum of electronic and thermal Energies -962.455036 Eh
Sum of electronic and thermal Enthalpies -962.454091 Eh
Sum of electronic and thermal Free Energies -962.515753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6416 -1.9707 -2.5652 3.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8275 -95.4678 -108.8299 -21.2978 -5.1918 -7.5019

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