GENERAL INFO

Title: 000152272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -599.381813250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2740 0.0001 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8552 -70.5385 -71.7240 -0.0010 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -599.381813249 Eh
Zero-point correction 0.085776 Eh
Thermal correction to Energy 0.095560 Eh
Thermal correction to Enthalpy 0.096504 Eh
Thermal correction to Gibbs Free Energy 0.049988 Eh
Sum of electronic and zero-point Energies -599.296037 Eh
Sum of electronic and thermal Energies -599.286253 Eh
Sum of electronic and thermal Enthalpies -599.285309 Eh
Sum of electronic and thermal Free Energies -599.331825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.2740 -0.0001 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8551 -70.3215 -71.7240 0.0002 0.0001 0.0001

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