GENERAL INFO

Title: 000002182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 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: -1543.90242694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4253 0.1134 0.0007 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7847 -93.0550 -106.0858 15.3069 -0.0061 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1543.90247369 Eh
Zero-point correction 0.157256 Eh
Thermal correction to Energy 0.170541 Eh
Thermal correction to Enthalpy 0.171485 Eh
Thermal correction to Gibbs Free Energy 0.116023 Eh
Sum of electronic and zero-point Energies -1543.745218 Eh
Sum of electronic and thermal Energies -1543.731933 Eh
Sum of electronic and thermal Enthalpies -1543.730989 Eh
Sum of electronic and thermal Free Energies -1543.786451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4059 0.4708 -0.0007 5.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2351 -91.0983 -106.0869 -12.2219 -0.0069 0.0006

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