GENERAL INFO

Title: 000005501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -794.778306319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5403 3.0195 -0.0618 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3874 -107.3624 -102.1591 -5.6441 -0.4461 0.1801

JOB |

Energies

Energy Value Units
SCF Done: -794.778290777 Eh
Zero-point correction 0.221809 Eh
Thermal correction to Energy 0.237392 Eh
Thermal correction to Enthalpy 0.238336 Eh
Thermal correction to Gibbs Free Energy 0.176569 Eh
Sum of electronic and zero-point Energies -794.556482 Eh
Sum of electronic and thermal Energies -794.540899 Eh
Sum of electronic and thermal Enthalpies -794.539955 Eh
Sum of electronic and thermal Free Energies -794.601722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4856 -3.0473 0.0087 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9601 -107.3112 -102.1625 -7.0151 -0.0221 -0.0061

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