GENERAL INFO

Title: 000278090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177226
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: -543.965545153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2222 0.2371 -0.0021 0.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4441 -61.6408 -73.8182 10.9195 0.1173 0.3684

JOB |

Energies

Energy Value Units
SCF Done: -543.965548728 Eh
Zero-point correction 0.142199 Eh
Thermal correction to Energy 0.151291 Eh
Thermal correction to Enthalpy 0.152235 Eh
Thermal correction to Gibbs Free Energy 0.107664 Eh
Sum of electronic and zero-point Energies -543.823349 Eh
Sum of electronic and thermal Energies -543.814258 Eh
Sum of electronic and thermal Enthalpies -543.813313 Eh
Sum of electronic and thermal Free Energies -543.857885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2282 -0.2313 0.0091 0.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9252 -62.1411 -73.8360 -10.7762 0.0180 0.0090

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