GENERAL INFO

Title: 000232161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139389
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: -528.641267079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6868 -0.3213 -0.3133 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7280 -64.1115 -54.8165 -13.8852 2.6699 1.4263

JOB |

Energies

Energy Value Units
SCF Done: -528.641267020 Eh
Zero-point correction 0.114907 Eh
Thermal correction to Energy 0.124013 Eh
Thermal correction to Enthalpy 0.124958 Eh
Thermal correction to Gibbs Free Energy 0.080313 Eh
Sum of electronic and zero-point Energies -528.526360 Eh
Sum of electronic and thermal Energies -528.517254 Eh
Sum of electronic and thermal Enthalpies -528.516309 Eh
Sum of electronic and thermal Free Energies -528.560954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6020 0.4841 -0.4964 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5313 -67.0211 -54.3451 -13.7467 -1.1228 0.0991

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