GENERAL INFO

Title: 000074834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 2 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: -1349.96282051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5804 -0.2779 -2.1774 5.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3476 -84.0846 -90.4742 -6.3849 -12.6435 0.4706

JOB |

Energies

Energy Value Units
SCF Done: -1349.96282670 Eh
Zero-point correction 0.128041 Eh
Thermal correction to Energy 0.140916 Eh
Thermal correction to Enthalpy 0.141860 Eh
Thermal correction to Gibbs Free Energy 0.089027 Eh
Sum of electronic and zero-point Energies -1349.834786 Eh
Sum of electronic and thermal Energies -1349.821911 Eh
Sum of electronic and thermal Enthalpies -1349.820967 Eh
Sum of electronic and thermal Free Energies -1349.873800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4003 0.7442 2.4978 5.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1064 -84.6970 -92.4147 6.7216 9.8122 -1.2927

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