GENERAL INFO

Title: 000254086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5
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: -697.372263248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8140 3.3912 0.0011 5.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0203 -102.7076 -88.1057 1.4071 -0.0010 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -697.372263163 Eh
Zero-point correction 0.187107 Eh
Thermal correction to Energy 0.198403 Eh
Thermal correction to Enthalpy 0.199347 Eh
Thermal correction to Gibbs Free Energy 0.149457 Eh
Sum of electronic and zero-point Energies -697.185156 Eh
Sum of electronic and thermal Energies -697.173860 Eh
Sum of electronic and thermal Enthalpies -697.172916 Eh
Sum of electronic and thermal Free Energies -697.222806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7989 3.4080 0.0031 5.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5404 -102.8447 -88.1057 1.3160 0.0011 -0.0199

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