GENERAL INFO

Title: 000205612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3N2O4S
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: -2534.37196314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9720 -2.7389 -3.0154 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9592 -145.2495 -136.6545 23.5027 -6.6225 1.0180

JOB |

Energies

Energy Value Units
SCF Done: -2534.37193469 Eh
Zero-point correction 0.154964 Eh
Thermal correction to Energy 0.175039 Eh
Thermal correction to Enthalpy 0.175983 Eh
Thermal correction to Gibbs Free Energy 0.100879 Eh
Sum of electronic and zero-point Energies -2534.216971 Eh
Sum of electronic and thermal Energies -2534.196896 Eh
Sum of electronic and thermal Enthalpies -2534.195952 Eh
Sum of electronic and thermal Free Energies -2534.271056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9207 1.3845 3.8568 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5682 -143.8578 -137.9287 -25.7237 -5.8010 -1.7112

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