GENERAL INFO

Title: 000035574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 3 O 1
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: -1890.27060539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4763 0.0279 -0.0832 2.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1335 -97.0179 -100.4982 11.7386 0.0199 0.3083

JOB |

Energies

Energy Value Units
SCF Done: -1890.27065736 Eh
Zero-point correction 0.147288 Eh
Thermal correction to Energy 0.160818 Eh
Thermal correction to Enthalpy 0.161762 Eh
Thermal correction to Gibbs Free Energy 0.105865 Eh
Sum of electronic and zero-point Energies -1890.123370 Eh
Sum of electronic and thermal Energies -1890.109840 Eh
Sum of electronic and thermal Enthalpies -1890.108895 Eh
Sum of electronic and thermal Free Energies -1890.164793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4485 -0.3661 -0.0871 2.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5391 -94.1894 -100.4945 9.8415 0.0335 -0.3299

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