GENERAL INFO

Title: 000283046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IN2O3S
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: -1093.13083065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9034 0.0294 4.4840 5.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6892 -117.9083 -121.6658 -12.0486 14.1050 -0.4727

JOB |

Energies

Energy Value Units
SCF Done: -1093.13082015 Eh
Zero-point correction 0.192933 Eh
Thermal correction to Energy 0.210489 Eh
Thermal correction to Enthalpy 0.211433 Eh
Thermal correction to Gibbs Free Energy 0.143035 Eh
Sum of electronic and zero-point Energies -1092.937887 Eh
Sum of electronic and thermal Energies -1092.920331 Eh
Sum of electronic and thermal Enthalpies -1092.919387 Eh
Sum of electronic and thermal Free Energies -1092.987785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4985 -1.1602 3.8669 5.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5752 -121.6720 -119.6773 -1.2063 -24.0336 -0.7890

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