GENERAL INFO

Title: 000274996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O3
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: -1103.34902886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3486 3.3362 -1.3438 3.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3972 -84.2114 -91.4896 -14.1213 1.1768 -0.8937

JOB |

Energies

Energy Value Units
SCF Done: -1103.34899300 Eh
Zero-point correction 0.142876 Eh
Thermal correction to Energy 0.155830 Eh
Thermal correction to Enthalpy 0.156774 Eh
Thermal correction to Gibbs Free Energy 0.100857 Eh
Sum of electronic and zero-point Energies -1103.206117 Eh
Sum of electronic and thermal Energies -1103.193163 Eh
Sum of electronic and thermal Enthalpies -1103.192219 Eh
Sum of electronic and thermal Free Energies -1103.248136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 -3.0810 -1.8814 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4908 -82.3875 -91.5585 -13.7982 -4.1351 1.4053

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