GENERAL INFO

Title: 000013624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9888
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: -434.643845298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1220 3.7437 -0.0004 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0515 -51.4055 -63.8340 7.0091 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -434.643845549 Eh
Zero-point correction 0.131865 Eh
Thermal correction to Energy 0.140000 Eh
Thermal correction to Enthalpy 0.140945 Eh
Thermal correction to Gibbs Free Energy 0.099049 Eh
Sum of electronic and zero-point Energies -434.511980 Eh
Sum of electronic and thermal Energies -434.503845 Eh
Sum of electronic and thermal Enthalpies -434.502901 Eh
Sum of electronic and thermal Free Energies -434.544797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1805 3.6940 0.0004 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3708 -51.9429 -63.8341 -6.3616 -0.0003 0.0003

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