GENERAL INFO

Title: 000035735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 3 O 2
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: -1965.41297948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 0.3387 0.9435 1.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8097 -92.9808 -110.1190 14.4294 3.0969 3.3931

JOB |

Energies

Energy Value Units
SCF Done: -1965.41295670 Eh
Zero-point correction 0.152816 Eh
Thermal correction to Energy 0.168892 Eh
Thermal correction to Enthalpy 0.169836 Eh
Thermal correction to Gibbs Free Energy 0.107290 Eh
Sum of electronic and zero-point Energies -1965.260141 Eh
Sum of electronic and thermal Energies -1965.244065 Eh
Sum of electronic and thermal Enthalpies -1965.243120 Eh
Sum of electronic and thermal Free Energies -1965.305666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4264 0.5927 1.0313 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3747 -88.5189 -109.4030 8.6388 1.9772 5.5872

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