GENERAL INFO

Title: 000285714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3N3O3
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: -467.337140731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 3.2409 -1.4947 3.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7692 -32.5400 -44.0848 0.1019 2.8122 5.1720

JOB |

Energies

Energy Value Units
SCF Done: -467.337139455 Eh
Zero-point correction 0.069121 Eh
Thermal correction to Energy 0.076281 Eh
Thermal correction to Enthalpy 0.077225 Eh
Thermal correction to Gibbs Free Energy 0.037839 Eh
Sum of electronic and zero-point Energies -467.268019 Eh
Sum of electronic and thermal Energies -467.260859 Eh
Sum of electronic and thermal Enthalpies -467.259915 Eh
Sum of electronic and thermal Free Energies -467.299301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -3.2000 1.5852 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9395 -32.4349 -44.2748 -0.1273 -2.2370 4.9826

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