GENERAL INFO

Title: 000034151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 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: -603.408468067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.3033 -0.0001 5.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8709 -75.4680 -52.3351 -0.0023 -0.0051 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -603.408468067 Eh
Zero-point correction 0.172153 Eh
Thermal correction to Energy 0.182931 Eh
Thermal correction to Enthalpy 0.183875 Eh
Thermal correction to Gibbs Free Energy 0.136679 Eh
Sum of electronic and zero-point Energies -603.236315 Eh
Sum of electronic and thermal Energies -603.225537 Eh
Sum of electronic and thermal Enthalpies -603.224593 Eh
Sum of electronic and thermal Free Energies -603.271790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 5.3033 0.0001 5.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8710 -76.0697 -52.3351 0.0004 0.0051 -0.0006

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