GENERAL INFO

Title: 000231571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O2
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: -681.718843084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 0.9090 -0.0159 1.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4930 -77.2937 -80.3124 -6.6476 -9.4429 -1.0719

JOB |

Energies

Energy Value Units
SCF Done: -681.718996019 Eh
Zero-point correction 0.229110 Eh
Thermal correction to Energy 0.241552 Eh
Thermal correction to Enthalpy 0.242496 Eh
Thermal correction to Gibbs Free Energy 0.190545 Eh
Sum of electronic and zero-point Energies -681.489886 Eh
Sum of electronic and thermal Energies -681.477444 Eh
Sum of electronic and thermal Enthalpies -681.476500 Eh
Sum of electronic and thermal Free Energies -681.528451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 0.8763 -0.0317 1.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7652 -78.5412 -78.8261 -9.6572 -5.7402 -0.9288

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