GENERAL INFO

Title: 000078534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 3 O 2
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: -1042.99994753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8565 0.4467 -0.0008 5.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6340 -80.6653 -81.4175 -9.0889 0.0028 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1042.99992568 Eh
Zero-point correction 0.107883 Eh
Thermal correction to Energy 0.117934 Eh
Thermal correction to Enthalpy 0.118879 Eh
Thermal correction to Gibbs Free Energy 0.071025 Eh
Sum of electronic and zero-point Energies -1042.892043 Eh
Sum of electronic and thermal Energies -1042.881991 Eh
Sum of electronic and thermal Enthalpies -1042.881047 Eh
Sum of electronic and thermal Free Energies -1042.928901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6851 1.4752 0.0008 5.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2540 -83.3272 -81.4175 8.5012 0.0025 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License