GENERAL INFO

Title: 000270422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7IN4O6
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: -1103.86871761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -1.2883 9.5970 9.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3481 -150.3286 -157.0609 0.0256 -0.0110 7.9605

JOB |

Energies

Energy Value Units
SCF Done: -1103.86868876 Eh
Zero-point correction 0.182519 Eh
Thermal correction to Energy 0.202543 Eh
Thermal correction to Enthalpy 0.203487 Eh
Thermal correction to Gibbs Free Energy 0.128349 Eh
Sum of electronic and zero-point Energies -1103.686170 Eh
Sum of electronic and thermal Energies -1103.666145 Eh
Sum of electronic and thermal Enthalpies -1103.665201 Eh
Sum of electronic and thermal Free Energies -1103.740340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -7.9035 -5.5935 9.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3503 -136.7861 -160.4812 -0.0068 0.0020 -4.4845

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