GENERAL INFO

Title: 000262208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O
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: -486.543318536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4210 -3.5749 -0.0010 3.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3283 -56.4425 -58.2207 -1.6998 0.0049 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -486.543314692 Eh
Zero-point correction 0.096262 Eh
Thermal correction to Energy 0.103331 Eh
Thermal correction to Enthalpy 0.104275 Eh
Thermal correction to Gibbs Free Energy 0.064649 Eh
Sum of electronic and zero-point Energies -486.447053 Eh
Sum of electronic and thermal Energies -486.439984 Eh
Sum of electronic and thermal Enthalpies -486.439040 Eh
Sum of electronic and thermal Free Energies -486.478666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 -3.5386 0.0010 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1454 -56.9692 -58.2206 1.1945 0.0048 -0.0008

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