GENERAL INFO

Title: 000026351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 4 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: -1713.56329343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5001 4.4881 0.0309 4.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9930 -103.7954 -125.0929 9.8755 -0.6239 0.3860

JOB |

Energies

Energy Value Units
SCF Done: -1713.56328321 Eh
Zero-point correction 0.203082 Eh
Thermal correction to Energy 0.221119 Eh
Thermal correction to Enthalpy 0.222063 Eh
Thermal correction to Gibbs Free Energy 0.155235 Eh
Sum of electronic and zero-point Energies -1713.360202 Eh
Sum of electronic and thermal Energies -1713.342164 Eh
Sum of electronic and thermal Enthalpies -1713.341220 Eh
Sum of electronic and thermal Free Energies -1713.408048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2868 -4.5072 -0.0159 4.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2840 -103.9244 -125.0765 14.3476 0.0373 -0.0054

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