GENERAL INFO

Title: 000154867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -892.751588211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9229 2.2800 -0.0002 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5130 -69.0523 -70.4766 4.4015 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -892.751587618 Eh
Zero-point correction 0.098062 Eh
Thermal correction to Energy 0.106124 Eh
Thermal correction to Enthalpy 0.107068 Eh
Thermal correction to Gibbs Free Energy 0.064396 Eh
Sum of electronic and zero-point Energies -892.653525 Eh
Sum of electronic and thermal Energies -892.645464 Eh
Sum of electronic and thermal Enthalpies -892.644520 Eh
Sum of electronic and thermal Free Energies -892.687191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2594 -0.6525 0.0002 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6712 -72.8629 -70.4760 -4.9358 -0.0003 0.0002

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