GENERAL INFO

Title: 000156970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 3 O 2
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: -1619.02822545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2849 -2.8644 -2.6777 5.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2238 -113.4933 -110.4826 -10.9566 -6.4501 -2.6802

JOB |

Energies

Energy Value Units
SCF Done: -1619.02826668 Eh
Zero-point correction 0.157074 Eh
Thermal correction to Energy 0.172778 Eh
Thermal correction to Enthalpy 0.173722 Eh
Thermal correction to Gibbs Free Energy 0.109957 Eh
Sum of electronic and zero-point Energies -1618.871193 Eh
Sum of electronic and thermal Energies -1618.855488 Eh
Sum of electronic and thermal Enthalpies -1618.854544 Eh
Sum of electronic and thermal Free Energies -1618.918309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4265 -3.7602 0.0367 5.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3815 -114.3303 -108.8607 15.5768 -0.4266 -0.0183

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