GENERAL INFO

Title: 000070253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 3 O 1
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: -317.068241778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5270 -3.8133 -0.0215 7.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2032 -31.1237 -35.4097 -0.1728 1.7654 -0.4271

JOB |

Energies

Energy Value Units
SCF Done: -317.068244396 Eh
Zero-point correction 0.061216 Eh
Thermal correction to Energy 0.066066 Eh
Thermal correction to Enthalpy 0.067010 Eh
Thermal correction to Gibbs Free Energy 0.033241 Eh
Sum of electronic and zero-point Energies -317.007028 Eh
Sum of electronic and thermal Energies -317.002178 Eh
Sum of electronic and thermal Enthalpies -317.001234 Eh
Sum of electronic and thermal Free Energies -317.035004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4619 3.9222 0.0517 7.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7461 -31.7494 -35.3251 0.8149 -1.6836 -0.5698

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