GENERAL INFO

Title: 000006322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -605.737385569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 -0.1579 -0.2910 3.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3633 -64.1814 -78.0142 2.3274 4.2069 4.2624

JOB |

Energies

Energy Value Units
SCF Done: -605.737387253 Eh
Zero-point correction 0.215485 Eh
Thermal correction to Energy 0.230004 Eh
Thermal correction to Enthalpy 0.230948 Eh
Thermal correction to Gibbs Free Energy 0.172204 Eh
Sum of electronic and zero-point Energies -605.521902 Eh
Sum of electronic and thermal Energies -605.507383 Eh
Sum of electronic and thermal Enthalpies -605.506439 Eh
Sum of electronic and thermal Free Energies -605.565184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6623 0.1488 -0.4794 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4056 -64.1065 -78.4796 2.5900 -2.9457 -4.0456

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