GENERAL INFO

Title: 000267740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N6O2
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: -788.820922198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1192 -5.9991 -0.7066 6.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9829 -84.0052 -93.8423 1.5386 2.5278 3.2446

JOB |

Energies

Energy Value Units
SCF Done: -788.820887402 Eh
Zero-point correction 0.194757 Eh
Thermal correction to Energy 0.209305 Eh
Thermal correction to Enthalpy 0.210250 Eh
Thermal correction to Gibbs Free Energy 0.151434 Eh
Sum of electronic and zero-point Energies -788.626131 Eh
Sum of electronic and thermal Energies -788.611582 Eh
Sum of electronic and thermal Enthalpies -788.610638 Eh
Sum of electronic and thermal Free Energies -788.669454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0612 6.0354 0.5502 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8777 -84.0363 -94.9138 0.6425 -0.5550 -0.7122

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