GENERAL INFO

Title: 000279243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175520
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: -486.581131818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1811 0.0000 0.0000 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2658 -55.2677 -57.9920 -0.0001 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -486.581131816 Eh
Zero-point correction 0.097210 Eh
Thermal correction to Energy 0.104058 Eh
Thermal correction to Enthalpy 0.105003 Eh
Thermal correction to Gibbs Free Energy 0.065759 Eh
Sum of electronic and zero-point Energies -486.483921 Eh
Sum of electronic and thermal Energies -486.477073 Eh
Sum of electronic and thermal Enthalpies -486.476129 Eh
Sum of electronic and thermal Free Energies -486.515372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1811 0.0000 0.0000 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1063 -55.2677 -57.9920 0.0000 0.0004 -0.0001

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