GENERAL INFO

Title: 000291413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4O2
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: -604.489557182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5933 -1.6896 -0.8964 4.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5716 -74.0632 -66.3109 3.9829 -0.8379 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -604.489500371 Eh
Zero-point correction 0.194663 Eh
Thermal correction to Energy 0.207969 Eh
Thermal correction to Enthalpy 0.208913 Eh
Thermal correction to Gibbs Free Energy 0.153938 Eh
Sum of electronic and zero-point Energies -604.294838 Eh
Sum of electronic and thermal Energies -604.281532 Eh
Sum of electronic and thermal Enthalpies -604.280588 Eh
Sum of electronic and thermal Free Energies -604.335563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8199 1.3939 -0.1929 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8132 -74.2085 -66.3345 5.0692 -0.0634 -0.2359

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