GENERAL INFO

Title: 000048878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -683.933414126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5046 4.7797 -0.1149 5.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5754 -86.0827 -93.0764 6.1669 -0.6054 -4.3329

JOB |

Energies

Energy Value Units
SCF Done: -683.933396481 Eh
Zero-point correction 0.254103 Eh
Thermal correction to Energy 0.269921 Eh
Thermal correction to Enthalpy 0.270865 Eh
Thermal correction to Gibbs Free Energy 0.210853 Eh
Sum of electronic and zero-point Energies -683.679294 Eh
Sum of electronic and thermal Energies -683.663476 Eh
Sum of electronic and thermal Enthalpies -683.662532 Eh
Sum of electronic and thermal Free Energies -683.722543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3223 4.8536 0.4248 5.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0404 -87.4737 -92.7915 -7.1315 -0.7737 3.9429

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