GENERAL INFO

Title: 000239692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O3
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: -527.477004572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6722 -4.9763 0.0015 8.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2419 -54.7852 -56.6609 -1.3906 -0.0038 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -527.476992200 Eh
Zero-point correction 0.092668 Eh
Thermal correction to Energy 0.100912 Eh
Thermal correction to Enthalpy 0.101856 Eh
Thermal correction to Gibbs Free Energy 0.058904 Eh
Sum of electronic and zero-point Energies -527.384324 Eh
Sum of electronic and thermal Energies -527.376080 Eh
Sum of electronic and thermal Enthalpies -527.375136 Eh
Sum of electronic and thermal Free Energies -527.418088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8332 4.7529 0.0015 8.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3451 -55.0488 -56.6606 -1.2660 0.0041 -0.0013

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