GENERAL INFO

Title: 000219860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128570
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: -545.200884565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 -3.0403 -0.0033 3.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1333 -63.1815 -72.1422 11.5621 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -545.200896582 Eh
Zero-point correction 0.163705 Eh
Thermal correction to Energy 0.174529 Eh
Thermal correction to Enthalpy 0.175473 Eh
Thermal correction to Gibbs Free Energy 0.127504 Eh
Sum of electronic and zero-point Energies -545.037192 Eh
Sum of electronic and thermal Energies -545.026367 Eh
Sum of electronic and thermal Enthalpies -545.025423 Eh
Sum of electronic and thermal Free Energies -545.073393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 2.8667 0.0025 3.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1692 -68.4918 -72.1431 -11.0901 0.0019 -0.0016

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