GENERAL INFO

Title: 000284953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3
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: -514.256599086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6771 1.0700 2.4245 6.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0235 -71.2756 -78.2878 -0.6053 3.2074 -7.0967

JOB |

Energies

Energy Value Units
SCF Done: -514.256600775 Eh
Zero-point correction 0.207735 Eh
Thermal correction to Energy 0.219787 Eh
Thermal correction to Enthalpy 0.220731 Eh
Thermal correction to Gibbs Free Energy 0.168943 Eh
Sum of electronic and zero-point Energies -514.048866 Eh
Sum of electronic and thermal Energies -514.036814 Eh
Sum of electronic and thermal Enthalpies -514.035869 Eh
Sum of electronic and thermal Free Energies -514.087658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5558 -2.8628 0.4372 6.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8140 -79.9163 -69.7754 -3.9968 -1.3960 6.0181

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