GENERAL INFO

Title: 000218591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11IN4O2
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: -805.661423014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2867 -1.4323 -1.0517 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1549 -121.9944 -117.8293 -5.3435 6.4147 2.4882

JOB |

Energies

Energy Value Units
SCF Done: -805.661395076 Eh
Zero-point correction 0.213303 Eh
Thermal correction to Energy 0.230393 Eh
Thermal correction to Enthalpy 0.231338 Eh
Thermal correction to Gibbs Free Energy 0.164470 Eh
Sum of electronic and zero-point Energies -805.448092 Eh
Sum of electronic and thermal Energies -805.431002 Eh
Sum of electronic and thermal Enthalpies -805.430057 Eh
Sum of electronic and thermal Free Energies -805.496925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7940 1.2750 0.9913 1.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6186 -117.1332 -118.7091 4.4879 -8.0782 0.8484

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