GENERAL INFO

Title: 000027633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 1 N 5 O 1
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: -823.876637642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2419 -1.7701 0.1991 3.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2194 -106.3097 -131.0324 -39.4805 3.2971 -4.0277

JOB |

Energies

Energy Value Units
SCF Done: -823.876770624 Eh
Zero-point correction 0.230513 Eh
Thermal correction to Energy 0.248133 Eh
Thermal correction to Enthalpy 0.249077 Eh
Thermal correction to Gibbs Free Energy 0.181742 Eh
Sum of electronic and zero-point Energies -823.646258 Eh
Sum of electronic and thermal Energies -823.628638 Eh
Sum of electronic and thermal Enthalpies -823.627694 Eh
Sum of electronic and thermal Free Energies -823.695029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5612 1.0018 0.0268 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1978 -91.1628 -131.6219 -27.1491 -0.1323 -0.0361

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