GENERAL INFO

Title: 000033895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1925.71541863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1065 -2.7045 -0.0112 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1462 -94.0316 -109.9315 -7.8808 0.0141 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1925.71543473 Eh
Zero-point correction 0.176953 Eh
Thermal correction to Energy 0.192558 Eh
Thermal correction to Enthalpy 0.193502 Eh
Thermal correction to Gibbs Free Energy 0.130891 Eh
Sum of electronic and zero-point Energies -1925.538482 Eh
Sum of electronic and thermal Energies -1925.522877 Eh
Sum of electronic and thermal Enthalpies -1925.521933 Eh
Sum of electronic and thermal Free Energies -1925.584544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5868 1.4776 0.0029 5.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2043 -90.5559 -109.9332 3.3993 -0.0198 -0.0016

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