GENERAL INFO

Title: 000071083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -548.054017852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2524 3.7538 -1.8766 4.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2383 -57.8234 -62.7559 -4.7172 9.2706 3.5111

JOB |

Energies

Energy Value Units
SCF Done: -548.054050585 Eh
Zero-point correction 0.155370 Eh
Thermal correction to Energy 0.166272 Eh
Thermal correction to Enthalpy 0.167217 Eh
Thermal correction to Gibbs Free Energy 0.117222 Eh
Sum of electronic and zero-point Energies -547.898680 Eh
Sum of electronic and thermal Energies -547.887778 Eh
Sum of electronic and thermal Enthalpies -547.886834 Eh
Sum of electronic and thermal Free Energies -547.936829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9986 -3.2680 -2.4494 4.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5983 -56.5050 -62.2744 -0.0248 -8.9132 -1.0985

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