GENERAL INFO

Title: 000008819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8468
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: -525.899233264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 1.7047 -0.0008 1.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2372 -53.3938 -55.7623 0.0984 -6.1375 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -525.899289567 Eh
Zero-point correction 0.136809 Eh
Thermal correction to Energy 0.145992 Eh
Thermal correction to Enthalpy 0.146936 Eh
Thermal correction to Gibbs Free Energy 0.101947 Eh
Sum of electronic and zero-point Energies -525.762480 Eh
Sum of electronic and thermal Energies -525.753298 Eh
Sum of electronic and thermal Enthalpies -525.752354 Eh
Sum of electronic and thermal Free Energies -525.797342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 1.7046 0.0023 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8484 -53.2755 -55.1503 -0.0006 -3.9462 -0.0068

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