GENERAL INFO

Title: 000234632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O
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: -674.472013354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2005 -0.3350 0.6461 3.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0817 -78.9006 -78.5674 8.7172 -6.2755 3.8744

JOB |

Energies

Energy Value Units
SCF Done: -674.471985749 Eh
Zero-point correction 0.164322 Eh
Thermal correction to Energy 0.175762 Eh
Thermal correction to Enthalpy 0.176706 Eh
Thermal correction to Gibbs Free Energy 0.126411 Eh
Sum of electronic and zero-point Energies -674.307663 Eh
Sum of electronic and thermal Energies -674.296224 Eh
Sum of electronic and thermal Enthalpies -674.295279 Eh
Sum of electronic and thermal Free Energies -674.345575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1347 0.0221 0.9717 3.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9124 -76.8177 -81.1862 6.4247 8.3615 -3.8095

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