GENERAL INFO

Title: 000160231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 4 O 4
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: -754.798444343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7166 -0.7815 0.7162 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7978 -85.5671 -83.6721 3.0656 10.3915 5.9601

JOB |

Energies

Energy Value Units
SCF Done: -754.798433222 Eh
Zero-point correction 0.200253 Eh
Thermal correction to Energy 0.215976 Eh
Thermal correction to Enthalpy 0.216921 Eh
Thermal correction to Gibbs Free Energy 0.154501 Eh
Sum of electronic and zero-point Energies -754.598180 Eh
Sum of electronic and thermal Energies -754.582457 Eh
Sum of electronic and thermal Enthalpies -754.581513 Eh
Sum of electronic and thermal Free Energies -754.643932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7223 -0.7744 -0.7101 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3116 -86.1626 -83.5192 -2.5581 10.5463 -5.5872

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