GENERAL INFO

Title: 000032668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1986.99032405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7869 -1.1518 -0.7367 5.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2006 -117.7280 -119.8920 -6.4133 -0.3524 -0.9042

JOB |

Energies

Energy Value Units
SCF Done: -1986.99038055 Eh
Zero-point correction 0.225439 Eh
Thermal correction to Energy 0.242453 Eh
Thermal correction to Enthalpy 0.243397 Eh
Thermal correction to Gibbs Free Energy 0.178358 Eh
Sum of electronic and zero-point Energies -1986.764942 Eh
Sum of electronic and thermal Energies -1986.747928 Eh
Sum of electronic and thermal Enthalpies -1986.746984 Eh
Sum of electronic and thermal Free Energies -1986.812022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9237 0.4612 -0.2389 5.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4012 -116.0742 -119.7403 -4.3618 -0.5528 0.5274

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