GENERAL INFO

Title: 000118510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -513.076935518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0768 3.1416 0.6535 4.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0256 -70.9541 -70.3297 -5.7146 -7.5364 -0.5856

JOB |

Energies

Energy Value Units
SCF Done: -513.076923111 Eh
Zero-point correction 0.185288 Eh
Thermal correction to Energy 0.196979 Eh
Thermal correction to Enthalpy 0.197923 Eh
Thermal correction to Gibbs Free Energy 0.145080 Eh
Sum of electronic and zero-point Energies -512.891635 Eh
Sum of electronic and thermal Energies -512.879944 Eh
Sum of electronic and thermal Enthalpies -512.879000 Eh
Sum of electronic and thermal Free Energies -512.931843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2591 2.7183 -1.3244 4.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9898 -72.0410 -69.9321 -10.6326 -0.6796 0.6573

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