GENERAL INFO

Title: 000009194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -548.787621735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5087 3.7604 -0.0001 4.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8209 -68.9132 -78.9705 -2.3728 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -548.787625422 Eh
Zero-point correction 0.149488 Eh
Thermal correction to Energy 0.158083 Eh
Thermal correction to Enthalpy 0.159027 Eh
Thermal correction to Gibbs Free Energy 0.115667 Eh
Sum of electronic and zero-point Energies -548.638137 Eh
Sum of electronic and thermal Energies -548.629542 Eh
Sum of electronic and thermal Enthalpies -548.628598 Eh
Sum of electronic and thermal Free Energies -548.671959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4620 -3.7912 0.0001 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7879 -69.1698 -78.9705 2.5048 0.0000 -0.0001

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