GENERAL INFO

Title: 000104673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 5
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: -1003.34677932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5832 0.1803 0.0606 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0616 -71.1955 -85.2878 -11.5527 0.3812 -0.4912

JOB |

Energies

Energy Value Units
SCF Done: -1003.34678194 Eh
Zero-point correction 0.132536 Eh
Thermal correction to Energy 0.142938 Eh
Thermal correction to Enthalpy 0.143882 Eh
Thermal correction to Gibbs Free Energy 0.095764 Eh
Sum of electronic and zero-point Energies -1003.214246 Eh
Sum of electronic and thermal Energies -1003.203844 Eh
Sum of electronic and thermal Enthalpies -1003.202900 Eh
Sum of electronic and thermal Free Energies -1003.251018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5829 -0.1938 0.0127 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1735 -71.0255 -85.3095 -11.6128 0.0418 0.0074

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