GENERAL INFO

Title: 000184277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 N 5
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: -1656.56281698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4807 -2.7128 -0.8377 7.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8113 -135.7420 -125.9239 -12.9785 -3.9437 -4.6786

JOB |

Energies

Energy Value Units
SCF Done: -1656.56283442 Eh
Zero-point correction 0.216275 Eh
Thermal correction to Energy 0.233856 Eh
Thermal correction to Enthalpy 0.234800 Eh
Thermal correction to Gibbs Free Energy 0.170364 Eh
Sum of electronic and zero-point Energies -1656.346559 Eh
Sum of electronic and thermal Energies -1656.328978 Eh
Sum of electronic and thermal Enthalpies -1656.328034 Eh
Sum of electronic and thermal Free Energies -1656.392471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3729 -3.0633 0.2571 7.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6479 -136.5662 -124.0555 15.7909 -1.6707 0.2664

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