GENERAL INFO

Title: 000021173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 2 N 5 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: -1501.03432326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1115 4.4056 -0.0081 7.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3028 -101.2038 -93.6392 -10.5489 0.0200 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -1501.03432426 Eh
Zero-point correction 0.140990 Eh
Thermal correction to Energy 0.154298 Eh
Thermal correction to Enthalpy 0.155242 Eh
Thermal correction to Gibbs Free Energy 0.099742 Eh
Sum of electronic and zero-point Energies -1500.893334 Eh
Sum of electronic and thermal Energies -1500.880027 Eh
Sum of electronic and thermal Enthalpies -1500.879082 Eh
Sum of electronic and thermal Free Energies -1500.934582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1335 -4.3749 0.0014 7.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9806 -101.1710 -93.6392 12.0696 -0.0075 0.0106

Report data Creative Commons License
This HTML file Creative Commons License