GENERAL INFO

Title: 000020625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -524.757970664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7752 3.0822 0.0021 10.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5428 -55.7658 -58.5556 -0.7354 0.0061 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -524.757973689 Eh
Zero-point correction 0.114727 Eh
Thermal correction to Energy 0.124026 Eh
Thermal correction to Enthalpy 0.124970 Eh
Thermal correction to Gibbs Free Energy 0.080291 Eh
Sum of electronic and zero-point Energies -524.643246 Eh
Sum of electronic and thermal Energies -524.633948 Eh
Sum of electronic and thermal Enthalpies -524.633004 Eh
Sum of electronic and thermal Free Energies -524.677682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6889 3.3433 -0.0021 10.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7416 -56.2869 -58.5557 -0.2980 0.0068 -0.0049

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