GENERAL INFO

Title: 000019300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 4
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: -1063.33140257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8436 -2.6189 0.1465 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8379 -101.2792 -100.7612 -14.5394 -15.7981 6.4085

JOB |

Energies

Energy Value Units
SCF Done: -1063.33141600 Eh
Zero-point correction 0.149533 Eh
Thermal correction to Energy 0.163639 Eh
Thermal correction to Enthalpy 0.164583 Eh
Thermal correction to Gibbs Free Energy 0.105286 Eh
Sum of electronic and zero-point Energies -1063.181883 Eh
Sum of electronic and thermal Energies -1063.167777 Eh
Sum of electronic and thermal Enthalpies -1063.166833 Eh
Sum of electronic and thermal Free Energies -1063.226130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1946 -0.5188 -2.2794 3.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2906 -92.0535 -101.9803 21.6933 10.2557 7.5566

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