GENERAL INFO

Title: 000035555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 3 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: -2231.04549493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 1.1202 0.0009 1.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3126 -158.6619 -131.1955 -0.5980 -0.0094 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2231.04549034 Eh
Zero-point correction 0.196790 Eh
Thermal correction to Energy 0.216904 Eh
Thermal correction to Enthalpy 0.217848 Eh
Thermal correction to Gibbs Free Energy 0.143884 Eh
Sum of electronic and zero-point Energies -2230.848700 Eh
Sum of electronic and thermal Energies -2230.828586 Eh
Sum of electronic and thermal Enthalpies -2230.827642 Eh
Sum of electronic and thermal Free Energies -2230.901606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1512 1.1223 -0.0006 1.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3322 -159.9229 -131.1956 1.3518 -0.0071 -0.0070

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