GENERAL INFO

Title: 000035276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 4 N 4 S 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: -2958.50876317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0833 3.8430 -0.3785 5.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3908 -155.9648 -155.0761 -3.0046 0.5870 0.7130

JOB |

Energies

Energy Value Units
SCF Done: -2958.50882358 Eh
Zero-point correction 0.231262 Eh
Thermal correction to Energy 0.254185 Eh
Thermal correction to Enthalpy 0.255129 Eh
Thermal correction to Gibbs Free Energy 0.173502 Eh
Sum of electronic and zero-point Energies -2958.277562 Eh
Sum of electronic and thermal Energies -2958.254638 Eh
Sum of electronic and thermal Enthalpies -2958.253694 Eh
Sum of electronic and thermal Free Energies -2958.335322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2258 3.7041 -0.0848 5.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2342 -155.3407 -154.9338 0.0262 -0.0399 -0.2288

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