GENERAL INFO

Title: 000011987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -1181.40999622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7452 1.2421 0.0001 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3445 -68.0412 -74.7830 -1.8861 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1181.40999747 Eh
Zero-point correction 0.090585 Eh
Thermal correction to Energy 0.098424 Eh
Thermal correction to Enthalpy 0.099368 Eh
Thermal correction to Gibbs Free Energy 0.057196 Eh
Sum of electronic and zero-point Energies -1181.319412 Eh
Sum of electronic and thermal Energies -1181.311574 Eh
Sum of electronic and thermal Enthalpies -1181.310630 Eh
Sum of electronic and thermal Free Energies -1181.352801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7416 1.2500 0.0001 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3010 -68.3816 -74.7830 -1.5511 0.0001 0.0001

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