GENERAL INFO

Title: 000094673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 O 4
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: -1139.14307454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 3.4604 2.3476 4.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6424 -95.1536 -84.3629 -0.0173 0.0535 6.1267

JOB |

Energies

Energy Value Units
SCF Done: -1139.14308917 Eh
Zero-point correction 0.119805 Eh
Thermal correction to Energy 0.132206 Eh
Thermal correction to Enthalpy 0.133150 Eh
Thermal correction to Gibbs Free Energy 0.078304 Eh
Sum of electronic and zero-point Energies -1139.023284 Eh
Sum of electronic and thermal Energies -1139.010883 Eh
Sum of electronic and thermal Enthalpies -1139.009939 Eh
Sum of electronic and thermal Free Energies -1139.064785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 -0.0071 2.5658 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1646 -108.6426 -83.2755 0.0353 -4.7237 0.0376

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