GENERAL INFO

Title: 000032651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 3 N 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: -1988.18708182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9741 2.6440 1.7304 5.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4991 -123.1067 -122.3825 4.4437 -0.6900 -1.4218

JOB |

Energies

Energy Value Units
SCF Done: -1988.18706480 Eh
Zero-point correction 0.244671 Eh
Thermal correction to Energy 0.264064 Eh
Thermal correction to Enthalpy 0.265008 Eh
Thermal correction to Gibbs Free Energy 0.192169 Eh
Sum of electronic and zero-point Energies -1987.942393 Eh
Sum of electronic and thermal Energies -1987.923001 Eh
Sum of electronic and thermal Enthalpies -1987.922057 Eh
Sum of electronic and thermal Free Energies -1987.994896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3281 2.6167 -0.4496 5.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4643 -120.9144 -121.8537 -2.9822 -1.6715 -0.1272

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