GENERAL INFO

Title: 000077339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48106
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: -1140.14786332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2017 2.9436 -0.0006 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2131 -109.3343 -92.6103 8.0455 -0.0011 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1140.14786113 Eh
Zero-point correction 0.128356 Eh
Thermal correction to Energy 0.140094 Eh
Thermal correction to Enthalpy 0.141038 Eh
Thermal correction to Gibbs Free Energy 0.089240 Eh
Sum of electronic and zero-point Energies -1140.019505 Eh
Sum of electronic and thermal Energies -1140.007768 Eh
Sum of electronic and thermal Enthalpies -1140.006823 Eh
Sum of electronic and thermal Free Energies -1140.058621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 3.1694 0.0006 3.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5701 -111.4583 -92.6094 -1.7072 -0.0008 -0.0021

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