GENERAL INFO

Title: 000064977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 O 2
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: -866.125516308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -1.7249 -0.3379 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2105 -98.4023 -102.4459 -8.6217 -0.2263 0.2557

JOB |

Energies

Energy Value Units
SCF Done: -866.125518911 Eh
Zero-point correction 0.228680 Eh
Thermal correction to Energy 0.244664 Eh
Thermal correction to Enthalpy 0.245608 Eh
Thermal correction to Gibbs Free Energy 0.184462 Eh
Sum of electronic and zero-point Energies -865.896839 Eh
Sum of electronic and thermal Energies -865.880855 Eh
Sum of electronic and thermal Enthalpies -865.879911 Eh
Sum of electronic and thermal Free Energies -865.941057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 -1.7163 0.3631 1.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2572 -98.5524 -102.4331 8.3719 -0.2335 -0.2843

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