GENERAL INFO

Title: 000055785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -486.715260472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3520 1.4674 -0.8604 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9012 -48.7433 -55.8416 2.8655 0.5691 2.5691

JOB |

Energies

Energy Value Units
SCF Done: -486.715252655 Eh
Zero-point correction 0.107139 Eh
Thermal correction to Energy 0.116994 Eh
Thermal correction to Enthalpy 0.117938 Eh
Thermal correction to Gibbs Free Energy 0.070274 Eh
Sum of electronic and zero-point Energies -486.608114 Eh
Sum of electronic and thermal Energies -486.598259 Eh
Sum of electronic and thermal Enthalpies -486.597314 Eh
Sum of electronic and thermal Free Energies -486.644979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4631 1.3793 -0.4827 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8484 -48.9787 -55.5606 2.9079 0.6909 2.7886

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