GENERAL INFO

Title: 000254577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.108373319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1351 6.1770 0.0011 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6791 -74.0217 -72.8581 -11.4851 -0.0019 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -513.108346246 Eh
Zero-point correction 0.184779 Eh
Thermal correction to Energy 0.195918 Eh
Thermal correction to Enthalpy 0.196862 Eh
Thermal correction to Gibbs Free Energy 0.148173 Eh
Sum of electronic and zero-point Energies -512.923567 Eh
Sum of electronic and thermal Energies -512.912428 Eh
Sum of electronic and thermal Enthalpies -512.911484 Eh
Sum of electronic and thermal Free Energies -512.960173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6095 6.4171 0.0011 6.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8822 -77.2906 -72.8579 -10.9885 -0.0011 -0.0016

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