GENERAL INFO

Title: 000153576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98165
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: -514.250141254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 -1.1209 -0.3886 1.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9485 -63.1702 -73.9209 -1.9266 -1.2618 -2.6947

JOB |

Energies

Energy Value Units
SCF Done: -514.250119894 Eh
Zero-point correction 0.206443 Eh
Thermal correction to Energy 0.218773 Eh
Thermal correction to Enthalpy 0.219717 Eh
Thermal correction to Gibbs Free Energy 0.165853 Eh
Sum of electronic and zero-point Energies -514.043677 Eh
Sum of electronic and thermal Energies -514.031347 Eh
Sum of electronic and thermal Enthalpies -514.030403 Eh
Sum of electronic and thermal Free Energies -514.084266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 1.0769 -0.4038 1.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4741 -63.4919 -74.0041 -2.3464 1.1431 2.6124

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