GENERAL INFO

Title: 000283685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5
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: -543.909814033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7372 5.5396 0.3031 6.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9098 -75.7228 -70.1890 -1.9789 -0.1688 -0.5286

JOB |

Energies

Energy Value Units
SCF Done: -543.909807547 Eh
Zero-point correction 0.139948 Eh
Thermal correction to Energy 0.149901 Eh
Thermal correction to Enthalpy 0.150845 Eh
Thermal correction to Gibbs Free Energy 0.104280 Eh
Sum of electronic and zero-point Energies -543.769860 Eh
Sum of electronic and thermal Energies -543.759907 Eh
Sum of electronic and thermal Enthalpies -543.758962 Eh
Sum of electronic and thermal Free Energies -543.805527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1988 -5.7826 0.0160 6.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1313 -77.4604 -70.1451 -0.1142 0.1188 -0.0644

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