GENERAL INFO

Title: 000075161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49262
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: -317.093953426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7840 -5.9215 0.0001 7.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5441 -31.5187 -35.6494 2.7062 -0.0026 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -317.093952545 Eh
Zero-point correction 0.060051 Eh
Thermal correction to Energy 0.066317 Eh
Thermal correction to Enthalpy 0.067262 Eh
Thermal correction to Gibbs Free Energy 0.030118 Eh
Sum of electronic and zero-point Energies -317.033901 Eh
Sum of electronic and thermal Energies -317.027635 Eh
Sum of electronic and thermal Enthalpies -317.026691 Eh
Sum of electronic and thermal Free Energies -317.063834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2294 -5.5320 0.0001 7.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6286 -32.3847 -35.6493 1.9774 -0.0028 -0.0007

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