GENERAL INFO

Title: 000072916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 3 O 2
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: -392.260675321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7252 0.0049 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0407 -26.5748 -40.7942 -0.0011 -0.0008 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -392.260675321 Eh
Zero-point correction 0.065792 Eh
Thermal correction to Energy 0.071387 Eh
Thermal correction to Enthalpy 0.072332 Eh
Thermal correction to Gibbs Free Energy 0.036364 Eh
Sum of electronic and zero-point Energies -392.194883 Eh
Sum of electronic and thermal Energies -392.189288 Eh
Sum of electronic and thermal Enthalpies -392.188344 Eh
Sum of electronic and thermal Free Energies -392.224312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7252 0.0031 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0407 -26.7697 -40.7942 0.0000 0.0006 -0.0093

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