GENERAL INFO

Title: 000212279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2N5O2
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: -1921.03508940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2652 6.2670 -0.7951 9.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1005 -154.0839 -148.1796 -12.5148 7.2337 -2.4013

JOB |

Energies

Energy Value Units
SCF Done: -1921.03507215 Eh
Zero-point correction 0.243503 Eh
Thermal correction to Energy 0.264220 Eh
Thermal correction to Enthalpy 0.265164 Eh
Thermal correction to Gibbs Free Energy 0.189528 Eh
Sum of electronic and zero-point Energies -1920.791569 Eh
Sum of electronic and thermal Energies -1920.770852 Eh
Sum of electronic and thermal Enthalpies -1920.769908 Eh
Sum of electronic and thermal Free Energies -1920.845544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4845 1.2287 1.1023 9.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1495 -162.7250 -150.5269 0.0163 3.8420 1.8948

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