GENERAL INFO

Title: 000035017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26728
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: -603.329761483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7408 -5.6340 -0.0012 5.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9158 -69.1333 -70.5636 -4.6728 -0.0029 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -603.329761274 Eh
Zero-point correction 0.170229 Eh
Thermal correction to Energy 0.182898 Eh
Thermal correction to Enthalpy 0.183842 Eh
Thermal correction to Gibbs Free Energy 0.130853 Eh
Sum of electronic and zero-point Energies -603.159533 Eh
Sum of electronic and thermal Energies -603.146863 Eh
Sum of electronic and thermal Enthalpies -603.145919 Eh
Sum of electronic and thermal Free Energies -603.198909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6364 5.6653 0.0012 5.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8774 -70.0769 -70.5636 4.7234 0.0005 -0.0030

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