GENERAL INFO

Title: 000186593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 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: -1122.50777714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2442 0.5997 -2.8806 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4644 -106.4789 -100.5893 -1.4918 13.1300 -7.4815

JOB |

Energies

Energy Value Units
SCF Done: -1122.50778074 Eh
Zero-point correction 0.170728 Eh
Thermal correction to Energy 0.183489 Eh
Thermal correction to Enthalpy 0.184433 Eh
Thermal correction to Gibbs Free Energy 0.129001 Eh
Sum of electronic and zero-point Energies -1122.337053 Eh
Sum of electronic and thermal Energies -1122.324292 Eh
Sum of electronic and thermal Enthalpies -1122.323348 Eh
Sum of electronic and thermal Free Energies -1122.378780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.4166 -3.1345 3.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5634 -110.2189 -99.5801 0.7633 -13.4811 4.9118

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