GENERAL INFO

Title: 000155191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 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: -449.719102644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6755 -2.8253 -0.0025 3.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4217 -39.2893 -56.2538 7.0946 0.0006 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -449.719097487 Eh
Zero-point correction 0.112292 Eh
Thermal correction to Energy 0.119533 Eh
Thermal correction to Enthalpy 0.120477 Eh
Thermal correction to Gibbs Free Energy 0.080931 Eh
Sum of electronic and zero-point Energies -449.606805 Eh
Sum of electronic and thermal Energies -449.599565 Eh
Sum of electronic and thermal Enthalpies -449.598621 Eh
Sum of electronic and thermal Free Energies -449.638166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8948 -2.6002 0.0025 3.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6768 -40.4466 -56.2538 -8.0430 -0.0002 0.0058

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