GENERAL INFO

Title: 000189975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 5 N 1 O 1 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: -3096.35349881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9781 2.3041 -0.4725 2.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5170 -129.5682 -135.0881 -5.6417 -0.1086 3.9407

JOB |

Energies

Energy Value Units
SCF Done: -3096.35352273 Eh
Zero-point correction 0.097452 Eh
Thermal correction to Energy 0.114268 Eh
Thermal correction to Enthalpy 0.115212 Eh
Thermal correction to Gibbs Free Energy 0.048976 Eh
Sum of electronic and zero-point Energies -3096.256071 Eh
Sum of electronic and thermal Energies -3096.239255 Eh
Sum of electronic and thermal Enthalpies -3096.238311 Eh
Sum of electronic and thermal Free Energies -3096.304546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8013 -2.2766 -0.8155 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4774 -127.6424 -136.3847 -4.1201 -1.1064 -3.0693

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