GENERAL INFO

Title: 000263959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IN2O3
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: -695.329050360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8572 -1.0565 0.7269 6.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5807 -105.0624 -102.1928 -4.2581 1.1655 0.1646

JOB |

Energies

Energy Value Units
SCF Done: -695.329067928 Eh
Zero-point correction 0.197783 Eh
Thermal correction to Energy 0.211568 Eh
Thermal correction to Enthalpy 0.212512 Eh
Thermal correction to Gibbs Free Energy 0.154482 Eh
Sum of electronic and zero-point Energies -695.131285 Eh
Sum of electronic and thermal Energies -695.117500 Eh
Sum of electronic and thermal Enthalpies -695.116556 Eh
Sum of electronic and thermal Free Energies -695.174586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9083 -3.6243 0.7836 6.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5654 -105.8629 -102.2200 -3.2396 1.3352 0.1463

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