GENERAL INFO

Title: 000084759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -472.697369842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 -4.3372 -0.1496 4.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9471 -54.4911 -67.9949 -4.1203 0.2020 0.1185

JOB |

Energies

Energy Value Units
SCF Done: -472.697388435 Eh
Zero-point correction 0.138054 Eh
Thermal correction to Energy 0.146210 Eh
Thermal correction to Enthalpy 0.147154 Eh
Thermal correction to Gibbs Free Energy 0.105143 Eh
Sum of electronic and zero-point Energies -472.559334 Eh
Sum of electronic and thermal Energies -472.551178 Eh
Sum of electronic and thermal Enthalpies -472.550234 Eh
Sum of electronic and thermal Free Energies -472.592246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3057 4.4783 0.0012 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2089 -55.9336 -68.0022 -4.5519 -0.0044 0.0047

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