GENERAL INFO

Title: 000074187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42520
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: -473.889537074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8897 3.5559 0.0004 5.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2261 -60.4528 -69.8132 3.7669 0.0024 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -473.889525788 Eh
Zero-point correction 0.158895 Eh
Thermal correction to Energy 0.167938 Eh
Thermal correction to Enthalpy 0.168883 Eh
Thermal correction to Gibbs Free Energy 0.124971 Eh
Sum of electronic and zero-point Energies -473.730630 Eh
Sum of electronic and thermal Energies -473.721587 Eh
Sum of electronic and thermal Enthalpies -473.720643 Eh
Sum of electronic and thermal Free Energies -473.764554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9984 3.4335 0.0004 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8845 -61.0467 -69.8132 2.6922 0.0015 -0.0001

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