GENERAL INFO

Title: 000035033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 N 4 O 2
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: -1865.78920670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2693 0.0150 0.0015 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3788 -159.7464 -128.3823 -0.1204 -0.0202 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1865.78920672 Eh
Zero-point correction 0.225730 Eh
Thermal correction to Energy 0.243815 Eh
Thermal correction to Enthalpy 0.244759 Eh
Thermal correction to Gibbs Free Energy 0.176491 Eh
Sum of electronic and zero-point Energies -1865.563477 Eh
Sum of electronic and thermal Energies -1865.545391 Eh
Sum of electronic and thermal Enthalpies -1865.544447 Eh
Sum of electronic and thermal Free Energies -1865.612716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2694 -0.0002 -0.0015 3.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4966 -159.7470 -128.3823 0.0082 0.0207 -0.0249

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