GENERAL INFO

Title: 000035626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24282
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: -1543.85731900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4293 1.5086 -0.0205 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3708 -113.9846 -96.9966 1.6127 -0.0462 0.2048

JOB |

Energies

Energy Value Units
SCF Done: -1543.85731910 Eh
Zero-point correction 0.154164 Eh
Thermal correction to Energy 0.168086 Eh
Thermal correction to Enthalpy 0.169030 Eh
Thermal correction to Gibbs Free Energy 0.108596 Eh
Sum of electronic and zero-point Energies -1543.703155 Eh
Sum of electronic and thermal Energies -1543.689234 Eh
Sum of electronic and thermal Enthalpies -1543.688289 Eh
Sum of electronic and thermal Free Energies -1543.748724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4315 1.5024 -0.0041 4.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1421 -114.0500 -96.9942 0.8367 -0.0337 -0.0283

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