GENERAL INFO

Title: 000157166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 1
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: -512.175074807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 -8.8069 0.1363 9.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7284 -69.1709 -67.0727 -1.2122 0.1932 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -512.175082831 Eh
Zero-point correction 0.177113 Eh
Thermal correction to Energy 0.188764 Eh
Thermal correction to Enthalpy 0.189708 Eh
Thermal correction to Gibbs Free Energy 0.138866 Eh
Sum of electronic and zero-point Energies -511.997969 Eh
Sum of electronic and thermal Energies -511.986319 Eh
Sum of electronic and thermal Enthalpies -511.985375 Eh
Sum of electronic and thermal Free Energies -512.036217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7183 -8.8635 -0.0255 9.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8827 -70.2974 -67.0748 1.4793 0.1072 0.0435

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