GENERAL INFO

Title: 000227488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6O
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: -714.889376878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7454 -4.5516 1.9150 4.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2674 -78.9482 -90.5492 -1.8236 -4.6965 -0.2291

JOB |

Energies

Energy Value Units
SCF Done: -714.889395511 Eh
Zero-point correction 0.213707 Eh
Thermal correction to Energy 0.227585 Eh
Thermal correction to Enthalpy 0.228529 Eh
Thermal correction to Gibbs Free Energy 0.172843 Eh
Sum of electronic and zero-point Energies -714.675688 Eh
Sum of electronic and thermal Energies -714.661811 Eh
Sum of electronic and thermal Enthalpies -714.660867 Eh
Sum of electronic and thermal Free Energies -714.716553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5755 -4.7035 0.5808 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1206 -79.9956 -91.1063 -1.4011 -3.8282 2.4599

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