GENERAL INFO

Title: 000035587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 3 N 3 O 1
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: -2042.49133007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1064 -1.7774 0.2169 2.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3044 -121.3351 -126.0690 -13.6953 0.6313 0.4283

JOB |

Energies

Energy Value Units
SCF Done: -2042.49129540 Eh
Zero-point correction 0.172204 Eh
Thermal correction to Energy 0.189009 Eh
Thermal correction to Enthalpy 0.189954 Eh
Thermal correction to Gibbs Free Energy 0.124517 Eh
Sum of electronic and zero-point Energies -2042.319092 Eh
Sum of electronic and thermal Energies -2042.302286 Eh
Sum of electronic and thermal Enthalpies -2042.301342 Eh
Sum of electronic and thermal Free Energies -2042.366778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3789 1.5886 -0.0699 2.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1639 -115.8333 -125.9856 13.9589 -0.2543 0.1627

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