GENERAL INFO

Title: 000163896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 2 N 3 O 3
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: -1732.25919365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4637 -0.3197 -0.6361 4.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9909 -123.1706 -126.3004 2.2052 -2.0024 -0.8869

JOB |

Energies

Energy Value Units
SCF Done: -1732.25921244 Eh
Zero-point correction 0.169320 Eh
Thermal correction to Energy 0.186066 Eh
Thermal correction to Enthalpy 0.187010 Eh
Thermal correction to Gibbs Free Energy 0.122755 Eh
Sum of electronic and zero-point Energies -1732.089893 Eh
Sum of electronic and thermal Energies -1732.073147 Eh
Sum of electronic and thermal Enthalpies -1732.072202 Eh
Sum of electronic and thermal Free Energies -1732.136457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3964 -0.3006 -1.0067 4.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2021 -123.0722 -126.3376 2.5550 0.6385 -0.5009

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