GENERAL INFO

Title: 000035601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 2 N 3 O 1
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: -1352.41726495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 5.2365 -0.7256 5.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9605 -100.4218 -74.9375 -0.0137 -0.0075 -5.7101

JOB |

Energies

Energy Value Units
SCF Done: -1352.41725439 Eh
Zero-point correction 0.104029 Eh
Thermal correction to Energy 0.114690 Eh
Thermal correction to Enthalpy 0.115634 Eh
Thermal correction to Gibbs Free Energy 0.064276 Eh
Sum of electronic and zero-point Energies -1352.313225 Eh
Sum of electronic and thermal Energies -1352.302565 Eh
Sum of electronic and thermal Enthalpies -1352.301620 Eh
Sum of electronic and thermal Free Energies -1352.352979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0669 0.0004 1.5057 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8657 -70.9610 -74.6223 -0.0066 -0.6422 0.0042

Report data Creative Commons License
This HTML file Creative Commons License