GENERAL INFO

Title: 000227471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N6O
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: -636.318433120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2954 4.2170 -0.3379 10.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7196 -84.4466 -75.1576 -2.8012 0.6570 0.3131

JOB |

Energies

Energy Value Units
SCF Done: -636.318418868 Eh
Zero-point correction 0.155894 Eh
Thermal correction to Energy 0.168212 Eh
Thermal correction to Enthalpy 0.169157 Eh
Thermal correction to Gibbs Free Energy 0.117029 Eh
Sum of electronic and zero-point Energies -636.162525 Eh
Sum of electronic and thermal Energies -636.150206 Eh
Sum of electronic and thermal Enthalpies -636.149262 Eh
Sum of electronic and thermal Free Energies -636.201390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0309 -4.7664 -0.1675 10.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6216 -85.8302 -75.1271 1.8128 -0.7103 -0.4961

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