GENERAL INFO

Title: 000187555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 3 N 3 O 5
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: -2344.32162528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 2.6489 2.1358 4.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8578 -169.0869 -148.7362 -36.7103 12.1187 -3.2595

JOB |

Energies

Energy Value Units
SCF Done: -2344.32163856 Eh
Zero-point correction 0.209628 Eh
Thermal correction to Energy 0.231454 Eh
Thermal correction to Enthalpy 0.232398 Eh
Thermal correction to Gibbs Free Energy 0.153417 Eh
Sum of electronic and zero-point Energies -2344.112011 Eh
Sum of electronic and thermal Energies -2344.090185 Eh
Sum of electronic and thermal Enthalpies -2344.089240 Eh
Sum of electronic and thermal Free Energies -2344.168222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7817 2.9648 -2.3528 4.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5870 -155.8811 -148.8188 42.9100 5.0187 7.5580

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