GENERAL INFO

Title: 000035083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 3 N 6 O 3
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: -2281.41237357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 1.6585 0.0634 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3188 -140.2832 -137.4470 0.9749 0.1697 -0.1778

JOB |

Energies

Energy Value Units
SCF Done: -2281.41233320 Eh
Zero-point correction 0.196581 Eh
Thermal correction to Energy 0.218063 Eh
Thermal correction to Enthalpy 0.219007 Eh
Thermal correction to Gibbs Free Energy 0.138713 Eh
Sum of electronic and zero-point Energies -2281.215753 Eh
Sum of electronic and thermal Energies -2281.194270 Eh
Sum of electronic and thermal Enthalpies -2281.193326 Eh
Sum of electronic and thermal Free Energies -2281.273620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5427 1.6041 0.0088 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1350 -141.9470 -137.4451 0.3076 -0.2407 0.0630

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