GENERAL INFO

Title: 000019058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 4 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: -525.986499297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0027 -0.0014 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8369 -63.0841 -56.6656 4.2310 -0.0012 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -525.986528046 Eh
Zero-point correction 0.136339 Eh
Thermal correction to Energy 0.146586 Eh
Thermal correction to Enthalpy 0.147530 Eh
Thermal correction to Gibbs Free Energy 0.099679 Eh
Sum of electronic and zero-point Energies -525.850189 Eh
Sum of electronic and thermal Energies -525.839942 Eh
Sum of electronic and thermal Enthalpies -525.838998 Eh
Sum of electronic and thermal Free Energies -525.886849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0025 -0.0014 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4747 -63.4462 -56.6661 3.7977 0.0032 0.0009

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