GENERAL INFO

Title: 000299652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N6
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: -637.296824068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 3.0186 0.0029 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7279 -97.1435 -81.3496 9.9434 0.0120 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -637.296837296 Eh
Zero-point correction 0.161470 Eh
Thermal correction to Energy 0.173435 Eh
Thermal correction to Enthalpy 0.174380 Eh
Thermal correction to Gibbs Free Energy 0.122649 Eh
Sum of electronic and zero-point Energies -637.135368 Eh
Sum of electronic and thermal Energies -637.123402 Eh
Sum of electronic and thermal Enthalpies -637.122458 Eh
Sum of electronic and thermal Free Energies -637.174189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7563 3.0895 -0.0022 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3126 -99.0543 -81.3499 -7.4023 -0.0003 -0.0101

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