GENERAL INFO

Title: 000106245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -753.674016022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0089 -0.3336 2.6322 3.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9830 -82.0819 -84.2764 -2.4610 1.0071 0.2342

JOB |

Energies

Energy Value Units
SCF Done: -753.674057700 Eh
Zero-point correction 0.182564 Eh
Thermal correction to Energy 0.196084 Eh
Thermal correction to Enthalpy 0.197028 Eh
Thermal correction to Gibbs Free Energy 0.140796 Eh
Sum of electronic and zero-point Energies -753.491494 Eh
Sum of electronic and thermal Energies -753.477973 Eh
Sum of electronic and thermal Enthalpies -753.477029 Eh
Sum of electronic and thermal Free Energies -753.533262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1745 0.0412 2.5192 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4662 -81.6928 -84.0661 0.3620 0.2831 0.0654

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