GENERAL INFO

Title: 000201842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O
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: -606.705930835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5407 3.7079 -0.3814 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3761 -70.0329 -78.1080 1.7087 -0.6383 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -606.705935244 Eh
Zero-point correction 0.221973 Eh
Thermal correction to Energy 0.236402 Eh
Thermal correction to Enthalpy 0.237346 Eh
Thermal correction to Gibbs Free Energy 0.178917 Eh
Sum of electronic and zero-point Energies -606.483962 Eh
Sum of electronic and thermal Energies -606.469533 Eh
Sum of electronic and thermal Enthalpies -606.468589 Eh
Sum of electronic and thermal Free Energies -606.527018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6298 3.6516 0.5274 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4423 -70.4742 -78.1382 -1.3893 -0.5523 0.1618

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