GENERAL INFO

Title: 000077177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 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: -1640.78513883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0973 3.2897 0.0000 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5097 -83.3736 -86.2476 1.3501 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1640.78511643 Eh
Zero-point correction 0.080876 Eh
Thermal correction to Energy 0.090034 Eh
Thermal correction to Enthalpy 0.090979 Eh
Thermal correction to Gibbs Free Energy 0.045261 Eh
Sum of electronic and zero-point Energies -1640.704240 Eh
Sum of electronic and thermal Energies -1640.695082 Eh
Sum of electronic and thermal Enthalpies -1640.694138 Eh
Sum of electronic and thermal Free Energies -1640.739855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4117 3.6372 0.0000 3.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3392 -80.9211 -86.2477 4.1126 0.0003 0.0001

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