GENERAL INFO

Title: 000078168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -528.707520128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9529 -3.4348 -2.2003 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3895 -49.9376 -58.6441 -0.6653 4.1729 3.4673

JOB |

Energies

Energy Value Units
SCF Done: -528.707501114 Eh
Zero-point correction 0.117229 Eh
Thermal correction to Energy 0.125828 Eh
Thermal correction to Enthalpy 0.126772 Eh
Thermal correction to Gibbs Free Energy 0.083509 Eh
Sum of electronic and zero-point Energies -528.590272 Eh
Sum of electronic and thermal Energies -528.581673 Eh
Sum of electronic and thermal Enthalpies -528.580729 Eh
Sum of electronic and thermal Free Energies -528.623992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2465 -3.7633 1.3534 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2402 -48.8314 -59.4547 2.0608 3.6541 -1.6881

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