GENERAL INFO

Title: 000020455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3
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: -510.725686853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1152 -0.3158 -0.0432 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1121 -70.6224 -70.8294 9.6864 4.0256 1.2422

JOB |

Energies

Energy Value Units
SCF Done: -510.725688740 Eh
Zero-point correction 0.142117 Eh
Thermal correction to Energy 0.151573 Eh
Thermal correction to Enthalpy 0.152517 Eh
Thermal correction to Gibbs Free Energy 0.105676 Eh
Sum of electronic and zero-point Energies -510.583572 Eh
Sum of electronic and thermal Energies -510.574116 Eh
Sum of electronic and thermal Enthalpies -510.573172 Eh
Sum of electronic and thermal Free Energies -510.620013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0579 0.4307 0.1992 1.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2090 -67.7107 -71.7866 10.1392 -0.7470 0.2408

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