GENERAL INFO

Title: 000031496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -474.222349684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6792 0.0399 0.0056 0.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4601 -32.6912 -64.4174 0.1268 -0.3693 0.2466

JOB |

Energies

Energy Value Units
SCF Done: -474.222347770 Eh
Zero-point correction 0.171608 Eh
Thermal correction to Energy 0.181295 Eh
Thermal correction to Enthalpy 0.182239 Eh
Thermal correction to Gibbs Free Energy 0.136643 Eh
Sum of electronic and zero-point Energies -474.050740 Eh
Sum of electronic and thermal Energies -474.041053 Eh
Sum of electronic and thermal Enthalpies -474.040109 Eh
Sum of electronic and thermal Free Energies -474.085705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3845 -0.0001 0.0021 0.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5213 -32.6877 -64.4252 0.0006 0.0005 0.0002

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