GENERAL INFO

Title: 000292770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O2
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: -548.054432892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7693 3.8344 0.5818 6.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3737 -63.6348 -66.3755 10.5779 -2.3615 -1.0358

JOB |

Energies

Energy Value Units
SCF Done: -548.054431495 Eh
Zero-point correction 0.154864 Eh
Thermal correction to Energy 0.166278 Eh
Thermal correction to Enthalpy 0.167222 Eh
Thermal correction to Gibbs Free Energy 0.115861 Eh
Sum of electronic and zero-point Energies -547.899567 Eh
Sum of electronic and thermal Energies -547.888154 Eh
Sum of electronic and thermal Enthalpies -547.887210 Eh
Sum of electronic and thermal Free Energies -547.938571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7270 -3.9087 -0.5000 6.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7355 -63.8072 -66.3444 -10.5559 2.5702 -0.8924

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