GENERAL INFO

Title: 000096585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 N 6 O 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: -2013.61379285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0939 0.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0753 -167.9089 -150.8534 -5.1667 0.0021 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -2013.61383686 Eh
Zero-point correction 0.271349 Eh
Thermal correction to Energy 0.295652 Eh
Thermal correction to Enthalpy 0.296596 Eh
Thermal correction to Gibbs Free Energy 0.211334 Eh
Sum of electronic and zero-point Energies -2013.342487 Eh
Sum of electronic and thermal Energies -2013.318185 Eh
Sum of electronic and thermal Enthalpies -2013.317241 Eh
Sum of electronic and thermal Free Energies -2013.402503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0939 0.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5170 -167.4635 -150.8320 -3.1582 0.0025 -0.0010

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