GENERAL INFO

Title: 000293046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IN2O4
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: -808.444635352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7449 0.9236 0.9421 5.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1059 -117.1516 -114.2812 -7.5733 -0.5599 -2.2571

JOB |

Energies

Energy Value Units
SCF Done: -808.444656959 Eh
Zero-point correction 0.204167 Eh
Thermal correction to Energy 0.220978 Eh
Thermal correction to Enthalpy 0.221922 Eh
Thermal correction to Gibbs Free Energy 0.154740 Eh
Sum of electronic and zero-point Energies -808.240490 Eh
Sum of electronic and thermal Energies -808.223679 Eh
Sum of electronic and thermal Enthalpies -808.222735 Eh
Sum of electronic and thermal Free Energies -808.289917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7708 0.0165 1.1990 5.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2078 -118.3253 -115.2611 -8.5999 -0.9993 2.9687

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