GENERAL INFO

Title: 000225102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O2S
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: -1464.31721420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 0.1393 0.0091 1.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8524 -92.3090 -103.0386 -11.1781 0.6657 -0.2710

JOB |

Energies

Energy Value Units
SCF Done: -1464.31721456 Eh
Zero-point correction 0.148151 Eh
Thermal correction to Energy 0.161941 Eh
Thermal correction to Enthalpy 0.162885 Eh
Thermal correction to Gibbs Free Energy 0.104703 Eh
Sum of electronic and zero-point Energies -1464.169064 Eh
Sum of electronic and thermal Energies -1464.155274 Eh
Sum of electronic and thermal Enthalpies -1464.154330 Eh
Sum of electronic and thermal Free Energies -1464.212512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5291 -0.1374 0.0355 1.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5045 -92.3215 -103.0354 -11.3417 -0.1332 -0.1056

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