GENERAL INFO

Title: 000034949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 3 N 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: -2038.70886191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 4.8201 0.3370 4.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3448 -109.6647 -129.2198 12.9762 0.0855 1.2505

JOB |

Energies

Energy Value Units
SCF Done: -2038.70885017 Eh
Zero-point correction 0.175340 Eh
Thermal correction to Energy 0.191680 Eh
Thermal correction to Enthalpy 0.192624 Eh
Thermal correction to Gibbs Free Energy 0.128666 Eh
Sum of electronic and zero-point Energies -2038.533511 Eh
Sum of electronic and thermal Energies -2038.517170 Eh
Sum of electronic and thermal Enthalpies -2038.516226 Eh
Sum of electronic and thermal Free Energies -2038.580184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1010 4.5359 -0.0891 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9982 -102.3712 -129.3479 8.1757 -0.4146 0.2612

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