GENERAL INFO

Title: 000121219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 3 O 4
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: -1733.52530461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.0234 -1.6150 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4617 -138.4027 -122.5169 0.1971 -20.0647 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1733.52529596 Eh
Zero-point correction 0.204662 Eh
Thermal correction to Energy 0.223599 Eh
Thermal correction to Enthalpy 0.224543 Eh
Thermal correction to Gibbs Free Energy 0.150700 Eh
Sum of electronic and zero-point Energies -1733.320634 Eh
Sum of electronic and thermal Energies -1733.301697 Eh
Sum of electronic and thermal Enthalpies -1733.300753 Eh
Sum of electronic and thermal Free Energies -1733.374595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0997 -0.0096 1.6137 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3101 -138.4010 -121.4431 -0.0572 20.5454 -0.0129

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