GENERAL INFO

Title: 000014547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -549.971500436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.5881 0.0000 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1733 -65.4764 -81.3727 0.0011 0.0109 -0.0547

JOB |

Energies

Energy Value Units
SCF Done: -549.971500414 Eh
Zero-point correction 0.170550 Eh
Thermal correction to Energy 0.179903 Eh
Thermal correction to Enthalpy 0.180847 Eh
Thermal correction to Gibbs Free Energy 0.135160 Eh
Sum of electronic and zero-point Energies -549.800951 Eh
Sum of electronic and thermal Energies -549.791598 Eh
Sum of electronic and thermal Enthalpies -549.790653 Eh
Sum of electronic and thermal Free Energies -549.836341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.5881 0.0074 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1733 -65.5403 -81.3728 -0.0004 -0.0143 0.0127

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