GENERAL INFO

Title: 000223727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N5
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: -1694.68382165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -0.8971 0.0738 1.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0999 -131.9667 -132.8121 10.6695 -0.5662 0.1176

JOB |

Energies

Energy Value Units
SCF Done: -1694.68379576 Eh
Zero-point correction 0.223546 Eh
Thermal correction to Energy 0.241578 Eh
Thermal correction to Enthalpy 0.242523 Eh
Thermal correction to Gibbs Free Energy 0.175713 Eh
Sum of electronic and zero-point Energies -1694.460250 Eh
Sum of electronic and thermal Energies -1694.442217 Eh
Sum of electronic and thermal Enthalpies -1694.441273 Eh
Sum of electronic and thermal Free Energies -1694.508082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -0.8775 0.0069 1.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6792 -131.0696 -132.7935 -11.0011 0.0024 0.0445

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