GENERAL INFO

Title: 000217821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O2
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: -759.190864286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7716 0.5960 -1.3284 4.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4284 -98.5871 -92.1818 -3.9570 4.5837 0.8654

JOB |

Energies

Energy Value Units
SCF Done: -759.190867811 Eh
Zero-point correction 0.260911 Eh
Thermal correction to Energy 0.277502 Eh
Thermal correction to Enthalpy 0.278446 Eh
Thermal correction to Gibbs Free Energy 0.217085 Eh
Sum of electronic and zero-point Energies -758.929957 Eh
Sum of electronic and thermal Energies -758.913366 Eh
Sum of electronic and thermal Enthalpies -758.912422 Eh
Sum of electronic and thermal Free Energies -758.973783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8492 0.6369 -1.0574 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2217 -98.8128 -92.5563 -3.7440 2.7898 0.7109

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