GENERAL INFO

Title: 000122650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 6 O 3
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: -979.235471453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0680 -0.0652 -2.9993 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4274 -136.8623 -112.4652 2.9877 -13.1897 -2.6762

JOB |

Energies

Energy Value Units
SCF Done: -979.235452212 Eh
Zero-point correction 0.234413 Eh
Thermal correction to Energy 0.253341 Eh
Thermal correction to Enthalpy 0.254285 Eh
Thermal correction to Gibbs Free Energy 0.184517 Eh
Sum of electronic and zero-point Energies -979.001039 Eh
Sum of electronic and thermal Energies -978.982111 Eh
Sum of electronic and thermal Enthalpies -978.981167 Eh
Sum of electronic and thermal Free Energies -979.050935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8782 0.2808 3.2291 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0051 -136.3344 -111.8963 -2.5320 -10.7748 4.0972

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