GENERAL INFO

Title: 000234533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5IN2O2
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: -388.271314485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4106 5.2816 -1.5535 5.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1654 -63.5702 -61.9187 -12.0278 4.6097 -0.1074

JOB |

Energies

Energy Value Units
SCF Done: -388.271213980 Eh
Zero-point correction 0.088963 Eh
Thermal correction to Energy 0.098065 Eh
Thermal correction to Enthalpy 0.099009 Eh
Thermal correction to Gibbs Free Energy 0.051093 Eh
Sum of electronic and zero-point Energies -388.182251 Eh
Sum of electronic and thermal Energies -388.173149 Eh
Sum of electronic and thermal Enthalpies -388.172205 Eh
Sum of electronic and thermal Free Energies -388.220121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7198 -4.7553 0.6835 5.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2466 -55.6694 -62.0002 17.4648 -2.1050 -1.5052

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