GENERAL INFO

Title: 000000793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -567.913713072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0890 5.7157 1.0129 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5308 -59.3525 -65.1746 -4.8742 -3.6348 0.3919

JOB |

Energies

Energy Value Units
SCF Done: -567.913713844 Eh
Zero-point correction 0.142608 Eh
Thermal correction to Energy 0.153208 Eh
Thermal correction to Enthalpy 0.154152 Eh
Thermal correction to Gibbs Free Energy 0.104396 Eh
Sum of electronic and zero-point Energies -567.771105 Eh
Sum of electronic and thermal Energies -567.760506 Eh
Sum of electronic and thermal Enthalpies -567.759562 Eh
Sum of electronic and thermal Free Energies -567.809318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0050 -5.7709 0.9504 6.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9998 -59.5936 -65.1429 -5.5423 3.8114 -0.1059

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