GENERAL INFO

Title: 000084626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 N 2 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: -1140.14769788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0686 -0.8802 -0.0006 1.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3643 -93.7945 -92.6093 15.7179 -0.0001 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1140.14771287 Eh
Zero-point correction 0.128383 Eh
Thermal correction to Energy 0.140129 Eh
Thermal correction to Enthalpy 0.141073 Eh
Thermal correction to Gibbs Free Energy 0.089224 Eh
Sum of electronic and zero-point Energies -1140.019330 Eh
Sum of electronic and thermal Energies -1140.007584 Eh
Sum of electronic and thermal Enthalpies -1140.006639 Eh
Sum of electronic and thermal Free Energies -1140.058489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9959 0.9622 0.0006 1.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4326 -96.2399 -92.6085 -16.8393 -0.0003 0.0012

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