GENERAL INFO

Title: 000009506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6015
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: -514.308696410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7832 2.1186 1.7631 3.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6616 -67.2747 -74.6341 0.0940 -4.0150 -3.5557

JOB |

Energies

Energy Value Units
SCF Done: -514.308699595 Eh
Zero-point correction 0.208656 Eh
Thermal correction to Energy 0.220693 Eh
Thermal correction to Enthalpy 0.221637 Eh
Thermal correction to Gibbs Free Energy 0.169974 Eh
Sum of electronic and zero-point Energies -514.100044 Eh
Sum of electronic and thermal Energies -514.088007 Eh
Sum of electronic and thermal Enthalpies -514.087062 Eh
Sum of electronic and thermal Free Energies -514.138725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6684 -2.2262 -1.8082 3.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3098 -67.2481 -75.0919 0.1097 3.5922 -3.1143

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