GENERAL INFO

Title: 000035094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 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: -1563.29263445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2372 1.4086 -3.2595 4.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0608 -107.9027 -116.3741 1.8800 11.4418 1.9476

JOB |

Energies

Energy Value Units
SCF Done: -1563.29265682 Eh
Zero-point correction 0.197075 Eh
Thermal correction to Energy 0.212305 Eh
Thermal correction to Enthalpy 0.213249 Eh
Thermal correction to Gibbs Free Energy 0.150893 Eh
Sum of electronic and zero-point Energies -1563.095582 Eh
Sum of electronic and thermal Energies -1563.080352 Eh
Sum of electronic and thermal Enthalpies -1563.079407 Eh
Sum of electronic and thermal Free Energies -1563.141764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3584 -1.7274 -2.9700 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1607 -107.7263 -113.9562 2.0852 -9.7677 -2.3186

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