GENERAL INFO

Title: 000155114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 4 N 1 O 3 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: -2942.00494669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9328 -2.5891 2.1988 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4799 -153.0536 -153.8161 -6.2071 11.6678 1.9275

JOB |

Energies

Energy Value Units
SCF Done: -2942.00494600 Eh
Zero-point correction 0.183503 Eh
Thermal correction to Energy 0.205281 Eh
Thermal correction to Enthalpy 0.206225 Eh
Thermal correction to Gibbs Free Energy 0.128743 Eh
Sum of electronic and zero-point Energies -2941.821443 Eh
Sum of electronic and thermal Energies -2941.799665 Eh
Sum of electronic and thermal Enthalpies -2941.798721 Eh
Sum of electronic and thermal Free Energies -2941.876203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6583 3.4573 -0.1572 3.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4372 -152.3137 -153.4205 14.0284 -4.7899 2.8337

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