GENERAL INFO

Title: 000261410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169190
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: -528.542884874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1744 -0.9400 -0.0005 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1998 -47.7588 -55.7087 -0.1382 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -528.542883090 Eh
Zero-point correction 0.111824 Eh
Thermal correction to Energy 0.121479 Eh
Thermal correction to Enthalpy 0.122423 Eh
Thermal correction to Gibbs Free Energy 0.076551 Eh
Sum of electronic and zero-point Energies -528.431059 Eh
Sum of electronic and thermal Energies -528.421404 Eh
Sum of electronic and thermal Enthalpies -528.420460 Eh
Sum of electronic and thermal Free Energies -528.466332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8976 -1.2072 -0.0005 1.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8233 -76.0988 -55.7088 1.1604 -0.0005 -0.0005

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