GENERAL INFO

Title: 000054968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -514.297731954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6561 -2.7347 -0.3096 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5471 -66.8085 -75.3616 -5.6212 0.2441 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -514.297729077 Eh
Zero-point correction 0.206301 Eh
Thermal correction to Energy 0.218344 Eh
Thermal correction to Enthalpy 0.219289 Eh
Thermal correction to Gibbs Free Energy 0.167312 Eh
Sum of electronic and zero-point Energies -514.091428 Eh
Sum of electronic and thermal Energies -514.079385 Eh
Sum of electronic and thermal Enthalpies -514.078440 Eh
Sum of electronic and thermal Free Energies -514.130417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6084 -2.8437 0.1561 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9112 -67.3521 -75.3620 6.1784 0.2388 0.1209

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