GENERAL INFO

Title: 000017007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -546.818866648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 4.7492 -0.0003 4.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0623 -60.1653 -67.7377 -19.0717 0.0028 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -546.818868135 Eh
Zero-point correction 0.131303 Eh
Thermal correction to Energy 0.141793 Eh
Thermal correction to Enthalpy 0.142737 Eh
Thermal correction to Gibbs Free Energy 0.093922 Eh
Sum of electronic and zero-point Energies -546.687565 Eh
Sum of electronic and thermal Energies -546.677075 Eh
Sum of electronic and thermal Enthalpies -546.676131 Eh
Sum of electronic and thermal Free Energies -546.724946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 -4.7432 0.0003 4.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6156 -61.1510 -67.7377 18.2087 -0.0028 -0.0003

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