GENERAL INFO

Title: 000233785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O
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: -792.155678075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0386 0.1655 0.8175 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3736 -100.7504 -98.8106 3.6136 -7.3642 -0.9798

JOB |

Energies

Energy Value Units
SCF Done: -792.155686472 Eh
Zero-point correction 0.248548 Eh
Thermal correction to Energy 0.263902 Eh
Thermal correction to Enthalpy 0.264847 Eh
Thermal correction to Gibbs Free Energy 0.204678 Eh
Sum of electronic and zero-point Energies -791.907139 Eh
Sum of electronic and thermal Energies -791.891784 Eh
Sum of electronic and thermal Enthalpies -791.890840 Eh
Sum of electronic and thermal Free Energies -791.951008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 -0.2017 -0.7985 1.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6567 -100.6597 -98.6600 -2.7216 7.6045 -1.0684

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