GENERAL INFO

Title: 000295897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186674
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: -637.333096599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4953 -0.3690 -0.0205 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1254 -60.3666 -84.4524 -12.5493 -0.4745 0.4748

JOB |

Energies

Energy Value Units
SCF Done: -637.333088361 Eh
Zero-point correction 0.162621 Eh
Thermal correction to Energy 0.175432 Eh
Thermal correction to Enthalpy 0.176377 Eh
Thermal correction to Gibbs Free Energy 0.124104 Eh
Sum of electronic and zero-point Energies -637.170468 Eh
Sum of electronic and thermal Energies -637.157656 Eh
Sum of electronic and thermal Enthalpies -637.156712 Eh
Sum of electronic and thermal Free Energies -637.208985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4759 -0.4816 -0.0166 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1497 -61.5610 -84.4586 14.0927 -0.0530 -0.0693

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