GENERAL INFO

Title: 000099507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -637.372361300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5784 2.1775 -0.0066 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3044 -65.1621 -84.9504 -9.5551 -0.3903 0.7354

JOB |

Energies

Energy Value Units
SCF Done: -637.372361136 Eh
Zero-point correction 0.164824 Eh
Thermal correction to Energy 0.176141 Eh
Thermal correction to Enthalpy 0.177085 Eh
Thermal correction to Gibbs Free Energy 0.127090 Eh
Sum of electronic and zero-point Energies -637.207537 Eh
Sum of electronic and thermal Energies -637.196220 Eh
Sum of electronic and thermal Enthalpies -637.195276 Eh
Sum of electronic and thermal Free Energies -637.245271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5675 2.1954 0.0008 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8397 -65.2449 -84.9751 -9.7819 0.0098 0.0071

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