GENERAL INFO

Title: 000092660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1507.00621280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0033 2.0125 -1.3804 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8882 -100.5479 -99.5634 -5.3890 -7.2292 3.5883

JOB |

Energies

Energy Value Units
SCF Done: -1507.00616894 Eh
Zero-point correction 0.172010 Eh
Thermal correction to Energy 0.186392 Eh
Thermal correction to Enthalpy 0.187336 Eh
Thermal correction to Gibbs Free Energy 0.129371 Eh
Sum of electronic and zero-point Energies -1506.834159 Eh
Sum of electronic and thermal Energies -1506.819777 Eh
Sum of electronic and thermal Enthalpies -1506.818832 Eh
Sum of electronic and thermal Free Energies -1506.876798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 -1.3394 -1.9295 2.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7636 -95.9993 -102.2990 -9.0830 4.3749 -3.5614

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