GENERAL INFO

Title: 000004278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -604.481836492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0005 -0.0035 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8109 -81.4066 -70.1678 11.8558 -0.0104 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -604.481836843 Eh
Zero-point correction 0.188902 Eh
Thermal correction to Energy 0.202805 Eh
Thermal correction to Enthalpy 0.203749 Eh
Thermal correction to Gibbs Free Energy 0.146184 Eh
Sum of electronic and zero-point Energies -604.292935 Eh
Sum of electronic and thermal Energies -604.279032 Eh
Sum of electronic and thermal Enthalpies -604.278087 Eh
Sum of electronic and thermal Free Energies -604.335652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0005 0.0035 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8561 -81.3614 -70.1678 -11.9347 -0.0046 0.0035

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