GENERAL INFO

Title: 000137430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -434.554618612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6165 -0.0002 0.2772 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2557 -51.3703 -62.9628 0.0004 -2.8518 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -434.554621237 Eh
Zero-point correction 0.127275 Eh
Thermal correction to Energy 0.135686 Eh
Thermal correction to Enthalpy 0.136631 Eh
Thermal correction to Gibbs Free Energy 0.092722 Eh
Sum of electronic and zero-point Energies -434.427347 Eh
Sum of electronic and thermal Energies -434.418935 Eh
Sum of electronic and thermal Enthalpies -434.417991 Eh
Sum of electronic and thermal Free Energies -434.461900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6221 0.0002 0.1896 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4573 -51.3704 -63.1089 0.0006 2.7435 0.0002

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