GENERAL INFO

Title: 000088012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56785
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: -434.619206327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5878 1.1315 0.0019 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6558 -45.5115 -63.9188 -6.7480 0.0095 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -434.619219954 Eh
Zero-point correction 0.132052 Eh
Thermal correction to Energy 0.139950 Eh
Thermal correction to Enthalpy 0.140894 Eh
Thermal correction to Gibbs Free Energy 0.099965 Eh
Sum of electronic and zero-point Energies -434.487168 Eh
Sum of electronic and thermal Energies -434.479270 Eh
Sum of electronic and thermal Enthalpies -434.478326 Eh
Sum of electronic and thermal Free Energies -434.519255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5477 1.2512 0.0019 3.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6310 -45.9708 -63.9191 -7.0160 0.0091 -0.0020

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