GENERAL INFO

Title: 000261596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.161694841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 8.7121 0.9391 8.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4854 -76.4393 -71.6254 7.9397 1.9421 1.1639

JOB |

Energies

Energy Value Units
SCF Done: -545.161689303 Eh
Zero-point correction 0.161244 Eh
Thermal correction to Energy 0.172244 Eh
Thermal correction to Enthalpy 0.173188 Eh
Thermal correction to Gibbs Free Energy 0.124974 Eh
Sum of electronic and zero-point Energies -545.000445 Eh
Sum of electronic and thermal Energies -544.989445 Eh
Sum of electronic and thermal Enthalpies -544.988501 Eh
Sum of electronic and thermal Free Energies -545.036715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1139 8.7601 0.7854 8.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4939 -79.6931 -71.4906 6.4465 2.3260 1.4621

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