GENERAL INFO

Title: 000068056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 N 1 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: -1793.24845505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4510 1.8604 0.7101 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9839 -103.4768 -95.7638 2.6434 1.5418 -4.2437

JOB |

Energies

Energy Value Units
SCF Done: -1793.24841350 Eh
Zero-point correction 0.127413 Eh
Thermal correction to Energy 0.141383 Eh
Thermal correction to Enthalpy 0.142327 Eh
Thermal correction to Gibbs Free Energy 0.083752 Eh
Sum of electronic and zero-point Energies -1793.121000 Eh
Sum of electronic and thermal Energies -1793.107031 Eh
Sum of electronic and thermal Enthalpies -1793.106087 Eh
Sum of electronic and thermal Free Energies -1793.164661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2091 1.3561 -2.2774 6.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0241 -96.5830 -103.6370 0.4178 0.0386 5.0760

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