GENERAL INFO

Title: 000094489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61742
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: -603.312250287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4037 5.5513 3.8482 9.3077

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5733 -71.6620 -74.3862 0.7587 1.0336 -2.1751

JOB |

Energies

Energy Value Units
SCF Done: -603.312252166 Eh
Zero-point correction 0.168563 Eh
Thermal correction to Energy 0.182002 Eh
Thermal correction to Enthalpy 0.182946 Eh
Thermal correction to Gibbs Free Energy 0.125877 Eh
Sum of electronic and zero-point Energies -603.143689 Eh
Sum of electronic and thermal Energies -603.130251 Eh
Sum of electronic and thermal Enthalpies -603.129306 Eh
Sum of electronic and thermal Free Energies -603.186375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2580 -6.8130 -1.0251 9.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0231 -73.9589 -71.1664 1.5359 0.6936 0.5741

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