GENERAL INFO

Title: 000290407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2N3O4
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: -1733.65424335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3570 4.7889 -2.9404 6.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5115 -138.3957 -122.9732 -1.1712 3.0393 11.5785

JOB |

Energies

Energy Value Units
SCF Done: -1733.65424745 Eh
Zero-point correction 0.205076 Eh
Thermal correction to Energy 0.224094 Eh
Thermal correction to Enthalpy 0.225039 Eh
Thermal correction to Gibbs Free Energy 0.153690 Eh
Sum of electronic and zero-point Energies -1733.449172 Eh
Sum of electronic and thermal Energies -1733.430153 Eh
Sum of electronic and thermal Enthalpies -1733.429209 Eh
Sum of electronic and thermal Free Energies -1733.500557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8673 -5.7646 1.1818 6.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1561 -144.1623 -118.5034 8.8286 0.0839 6.9326

Report data Creative Commons License
This HTML file Creative Commons License