GENERAL INFO

Title: 000020312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 2 N 3 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: -1386.98860582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5098 0.0034 0.0009 2.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9620 -78.4195 -77.6399 -0.0133 0.0021 -0.0909

JOB |

Energies

Energy Value Units
SCF Done: -1386.98860074 Eh
Zero-point correction 0.055759 Eh
Thermal correction to Energy 0.065408 Eh
Thermal correction to Enthalpy 0.066352 Eh
Thermal correction to Gibbs Free Energy 0.018393 Eh
Sum of electronic and zero-point Energies -1386.932841 Eh
Sum of electronic and thermal Energies -1386.923193 Eh
Sum of electronic and thermal Enthalpies -1386.922249 Eh
Sum of electronic and thermal Free Energies -1386.970208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 2.5097 -0.0006 2.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4272 -78.3507 -77.6317 0.0123 -0.0426 0.0059

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