GENERAL INFO

Title: 000229428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O3
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: -528.695338017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 -1.1231 -0.9786 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7762 -57.7449 -53.5375 5.0976 1.0808 3.0191

JOB |

Energies

Energy Value Units
SCF Done: -528.695356747 Eh
Zero-point correction 0.113944 Eh
Thermal correction to Energy 0.123459 Eh
Thermal correction to Enthalpy 0.124403 Eh
Thermal correction to Gibbs Free Energy 0.078946 Eh
Sum of electronic and zero-point Energies -528.581413 Eh
Sum of electronic and thermal Energies -528.571898 Eh
Sum of electronic and thermal Enthalpies -528.570954 Eh
Sum of electronic and thermal Free Energies -528.616411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 -1.2081 1.0426 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8646 -59.4988 -54.0641 -7.5047 3.3829 -2.0095

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