GENERAL INFO

Title: 000010230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 6
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: -638.449513828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.1889 0.0001 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6318 -74.5731 -83.4603 -0.0002 2.1511 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -638.449516258 Eh
Zero-point correction 0.185740 Eh
Thermal correction to Energy 0.198766 Eh
Thermal correction to Enthalpy 0.199711 Eh
Thermal correction to Gibbs Free Energy 0.146427 Eh
Sum of electronic and zero-point Energies -638.263777 Eh
Sum of electronic and thermal Energies -638.250750 Eh
Sum of electronic and thermal Enthalpies -638.249806 Eh
Sum of electronic and thermal Free Energies -638.303090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.1889 0.0001 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9143 -74.4626 -83.1780 -0.0001 2.2510 -0.0001

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