GENERAL INFO

Title: 000147517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 7
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: -728.195708234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9284 2.9961 -0.0003 10.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6233 -100.6655 -91.9080 -3.8321 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -728.195706118 Eh
Zero-point correction 0.140086 Eh
Thermal correction to Energy 0.150430 Eh
Thermal correction to Enthalpy 0.151374 Eh
Thermal correction to Gibbs Free Energy 0.103762 Eh
Sum of electronic and zero-point Energies -728.055621 Eh
Sum of electronic and thermal Energies -728.045277 Eh
Sum of electronic and thermal Enthalpies -728.044332 Eh
Sum of electronic and thermal Free Energies -728.091944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9531 -2.9129 0.0003 10.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1400 -100.7688 -91.9081 3.6707 0.0001 -0.0009

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