GENERAL INFO

Title: 000187434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1103.33544676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4370 -1.4222 0.0032 1.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9627 -96.1274 -76.1409 12.0430 -0.0282 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1103.33544530 Eh
Zero-point correction 0.141431 Eh
Thermal correction to Energy 0.154086 Eh
Thermal correction to Enthalpy 0.155030 Eh
Thermal correction to Gibbs Free Energy 0.100629 Eh
Sum of electronic and zero-point Energies -1103.194014 Eh
Sum of electronic and thermal Energies -1103.181359 Eh
Sum of electronic and thermal Enthalpies -1103.180415 Eh
Sum of electronic and thermal Free Energies -1103.234816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4724 1.4106 -0.0163 1.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0387 -96.8682 -76.1447 12.4254 -0.1450 0.2849

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