GENERAL INFO

Title: 000134101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 1 N 4 O 2
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: -728.265980534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1071 2.4002 1.8983 5.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8402 -97.5565 -107.9559 1.0109 6.8245 -1.8075

JOB |

Energies

Energy Value Units
SCF Done: -728.265950887 Eh
Zero-point correction 0.175577 Eh
Thermal correction to Energy 0.191785 Eh
Thermal correction to Enthalpy 0.192729 Eh
Thermal correction to Gibbs Free Energy 0.127037 Eh
Sum of electronic and zero-point Energies -728.090374 Eh
Sum of electronic and thermal Energies -728.074166 Eh
Sum of electronic and thermal Enthalpies -728.073222 Eh
Sum of electronic and thermal Free Energies -728.138914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7470 1.8027 0.6681 5.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0181 -99.0944 -107.5973 8.9949 6.7363 -5.5511

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