GENERAL INFO

Title: 000026303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17054
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: -1543.85716412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6162 -0.6059 0.0019 4.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9427 -115.8365 -96.6774 2.9419 0.0027 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1543.85715426 Eh
Zero-point correction 0.152532 Eh
Thermal correction to Energy 0.165204 Eh
Thermal correction to Enthalpy 0.166148 Eh
Thermal correction to Gibbs Free Energy 0.111312 Eh
Sum of electronic and zero-point Energies -1543.704622 Eh
Sum of electronic and thermal Energies -1543.691950 Eh
Sum of electronic and thermal Enthalpies -1543.691006 Eh
Sum of electronic and thermal Free Energies -1543.745842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6278 0.5075 -0.0008 4.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1890 -116.1314 -96.6777 -2.0928 0.0009 0.0070

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