GENERAL INFO

Title: 000084199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55007
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: -1140.12798096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9015 -0.1820 -0.0012 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4787 -95.4237 -92.7252 16.8834 -0.0119 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1140.12794951 Eh
Zero-point correction 0.128123 Eh
Thermal correction to Energy 0.139018 Eh
Thermal correction to Enthalpy 0.139962 Eh
Thermal correction to Gibbs Free Energy 0.090517 Eh
Sum of electronic and zero-point Energies -1139.999827 Eh
Sum of electronic and thermal Energies -1139.988932 Eh
Sum of electronic and thermal Enthalpies -1139.987987 Eh
Sum of electronic and thermal Free Energies -1140.037433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8010 -0.9031 0.0012 3.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9223 -101.7667 -92.7243 -15.9410 -0.0150 0.0118

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