GENERAL INFO

Title: 000253840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4O3
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: -601.166372118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 2.2351 3.1503 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0808 -67.6067 -71.2786 0.0622 0.1910 -6.0462

JOB |

Energies

Energy Value Units
SCF Done: -601.166349284 Eh
Zero-point correction 0.140274 Eh
Thermal correction to Energy 0.152186 Eh
Thermal correction to Enthalpy 0.153131 Eh
Thermal correction to Gibbs Free Energy 0.101630 Eh
Sum of electronic and zero-point Energies -601.026075 Eh
Sum of electronic and thermal Energies -601.014163 Eh
Sum of electronic and thermal Enthalpies -601.013219 Eh
Sum of electronic and thermal Free Energies -601.064719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 3.8531 0.0064 3.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1164 -72.8106 -63.1313 -0.6637 -0.0400 0.0152

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