GENERAL INFO

Title: 000269053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N4O4
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: -1938.60129524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9619 -0.3890 0.0019 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5009 -160.6149 -145.9847 -0.6548 0.0083 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1938.60128505 Eh
Zero-point correction 0.198559 Eh
Thermal correction to Energy 0.218649 Eh
Thermal correction to Enthalpy 0.219593 Eh
Thermal correction to Gibbs Free Energy 0.146409 Eh
Sum of electronic and zero-point Energies -1938.402726 Eh
Sum of electronic and thermal Energies -1938.382636 Eh
Sum of electronic and thermal Enthalpies -1938.381692 Eh
Sum of electronic and thermal Free Energies -1938.454876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9528 -0.5098 0.0020 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8937 -160.5754 -145.9846 -1.0177 0.0083 -0.0046

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