GENERAL INFO

Title: 000005799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -677.623878370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 -0.1426 1.5106 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7275 -73.5021 -88.9577 -1.1022 3.8967 -5.0271

JOB |

Energies

Energy Value Units
SCF Done: -677.623872911 Eh
Zero-point correction 0.210359 Eh
Thermal correction to Energy 0.224146 Eh
Thermal correction to Enthalpy 0.225090 Eh
Thermal correction to Gibbs Free Energy 0.168866 Eh
Sum of electronic and zero-point Energies -677.413513 Eh
Sum of electronic and thermal Energies -677.399727 Eh
Sum of electronic and thermal Enthalpies -677.398783 Eh
Sum of electronic and thermal Free Energies -677.455007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2510 -0.0211 1.5056 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2465 -74.7084 -89.0271 0.0173 -6.0000 0.0477

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