GENERAL INFO

Title: 000200843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -601.722658743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 0.0001 0.0002 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2157 -63.2114 -79.2239 -0.0001 -0.0005 0.3238

JOB |

Energies

Energy Value Units
SCF Done: -601.722658872 Eh
Zero-point correction 0.205248 Eh
Thermal correction to Energy 0.217068 Eh
Thermal correction to Enthalpy 0.218012 Eh
Thermal correction to Gibbs Free Energy 0.167606 Eh
Sum of electronic and zero-point Energies -601.517411 Eh
Sum of electronic and thermal Energies -601.505591 Eh
Sum of electronic and thermal Enthalpies -601.504646 Eh
Sum of electronic and thermal Free Energies -601.555053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 0.0000 -0.0001 1.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3328 -63.2089 -79.2264 0.0001 -0.0008 0.2530

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