GENERAL INFO

Title: 000248864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11IN4O4
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: -917.833652138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7848 0.1791 -0.1344 8.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8996 -121.9133 -123.7659 -11.9069 1.5146 -11.4804

JOB |

Energies

Energy Value Units
SCF Done: -917.833527532 Eh
Zero-point correction 0.215784 Eh
Thermal correction to Energy 0.233007 Eh
Thermal correction to Enthalpy 0.233951 Eh
Thermal correction to Gibbs Free Energy 0.167346 Eh
Sum of electronic and zero-point Energies -917.617743 Eh
Sum of electronic and thermal Energies -917.600521 Eh
Sum of electronic and thermal Enthalpies -917.599577 Eh
Sum of electronic and thermal Free Energies -917.666182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5398 -2.0747 -0.0284 8.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7073 -121.6593 -119.2374 -11.5252 1.5011 -11.9259

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