GENERAL INFO

Title: 000096906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 6 O 1
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: -676.850896596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 -0.0069 0.2553 1.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2921 -63.7438 -84.1969 -0.1811 2.1357 1.1364

JOB |

Energies

Energy Value Units
SCF Done: -676.850912680 Eh
Zero-point correction 0.209672 Eh
Thermal correction to Energy 0.222173 Eh
Thermal correction to Enthalpy 0.223117 Eh
Thermal correction to Gibbs Free Energy 0.170954 Eh
Sum of electronic and zero-point Energies -676.641240 Eh
Sum of electronic and thermal Energies -676.628740 Eh
Sum of electronic and thermal Enthalpies -676.627796 Eh
Sum of electronic and thermal Free Energies -676.679959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7754 0.0026 -0.2338 1.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9678 -63.6804 -84.3099 0.0134 2.1535 -0.0261

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