GENERAL INFO

Title: 000077849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -473.852699102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6699 0.0000 0.0000 1.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5032 -65.9593 -67.1421 0.0000 -0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -473.852699104 Eh
Zero-point correction 0.158798 Eh
Thermal correction to Energy 0.167969 Eh
Thermal correction to Enthalpy 0.168913 Eh
Thermal correction to Gibbs Free Energy 0.124863 Eh
Sum of electronic and zero-point Energies -473.693901 Eh
Sum of electronic and thermal Energies -473.684730 Eh
Sum of electronic and thermal Enthalpies -473.683786 Eh
Sum of electronic and thermal Free Energies -473.727837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6699 0.0000 0.0000 1.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7981 -65.9593 -67.1421 0.0002 -0.0008 0.0009

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