GENERAL INFO

Title: 000252927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2
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: -587.314521656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0210 2.7798 -0.0012 2.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2034 -61.2859 -72.5564 1.5673 -0.0083 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -587.314520984 Eh
Zero-point correction 0.182714 Eh
Thermal correction to Energy 0.195398 Eh
Thermal correction to Enthalpy 0.196342 Eh
Thermal correction to Gibbs Free Energy 0.143291 Eh
Sum of electronic and zero-point Energies -587.131807 Eh
Sum of electronic and thermal Energies -587.119123 Eh
Sum of electronic and thermal Enthalpies -587.118179 Eh
Sum of electronic and thermal Free Energies -587.171230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0673 -2.7790 -0.0001 2.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1398 -61.6771 -72.5565 -1.7933 0.0015 -0.0027

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