GENERAL INFO

Title: 000019697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1025.41706387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3259 4.0839 0.5147 4.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6002 -77.1912 -91.0728 14.1512 1.2945 0.8434

JOB |

Energies

Energy Value Units
SCF Done: -1025.41706702 Eh
Zero-point correction 0.149913 Eh
Thermal correction to Energy 0.161228 Eh
Thermal correction to Enthalpy 0.162172 Eh
Thermal correction to Gibbs Free Energy 0.111531 Eh
Sum of electronic and zero-point Energies -1025.267154 Eh
Sum of electronic and thermal Energies -1025.255839 Eh
Sum of electronic and thermal Enthalpies -1025.254895 Eh
Sum of electronic and thermal Free Energies -1025.305536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8514 3.9083 -0.0007 4.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9790 -72.2672 -91.0895 12.1566 0.0024 -0.0234

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