GENERAL INFO

Title: 000070006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.908415714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 3.4426 -1.5519 3.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5215 -61.8857 -74.2653 4.6290 -1.6368 -0.3452

JOB |

Energies

Energy Value Units
SCF Done: -511.908418023 Eh
Zero-point correction 0.165024 Eh
Thermal correction to Energy 0.174844 Eh
Thermal correction to Enthalpy 0.175788 Eh
Thermal correction to Gibbs Free Energy 0.129732 Eh
Sum of electronic and zero-point Energies -511.743394 Eh
Sum of electronic and thermal Energies -511.733574 Eh
Sum of electronic and thermal Enthalpies -511.732630 Eh
Sum of electronic and thermal Free Energies -511.778686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 3.4498 1.5563 3.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2764 -62.4981 -74.2980 -4.5158 -1.5043 0.1798

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