GENERAL INFO

Title: 000161825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 3
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: -527.479330111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0953 -2.2269 -0.0006 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9621 -53.1014 -56.6224 -7.3558 -0.0023 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -527.479335744 Eh
Zero-point correction 0.092702 Eh
Thermal correction to Energy 0.100852 Eh
Thermal correction to Enthalpy 0.101796 Eh
Thermal correction to Gibbs Free Energy 0.059122 Eh
Sum of electronic and zero-point Energies -527.386633 Eh
Sum of electronic and thermal Energies -527.378484 Eh
Sum of electronic and thermal Enthalpies -527.377540 Eh
Sum of electronic and thermal Free Energies -527.420214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0163 2.2641 0.0006 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5037 -53.6763 -56.6225 7.9177 0.0024 0.0024

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