GENERAL INFO

Title: 000299526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N6
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: -675.259931562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5808 -5.9871 -1.3775 8.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5852 -89.3566 -84.3212 -5.1684 -2.1480 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -675.259922633 Eh
Zero-point correction 0.166534 Eh
Thermal correction to Energy 0.178367 Eh
Thermal correction to Enthalpy 0.179311 Eh
Thermal correction to Gibbs Free Energy 0.127507 Eh
Sum of electronic and zero-point Energies -675.093389 Eh
Sum of electronic and thermal Energies -675.081555 Eh
Sum of electronic and thermal Enthalpies -675.080611 Eh
Sum of electronic and thermal Free Energies -675.132416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1850 6.3288 1.3983 8.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0307 -89.3867 -85.6772 -6.2910 -0.8080 -2.7688

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