GENERAL INFO

Title: 000079796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 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: -1237.89967078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1530 -1.0802 0.0720 1.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9870 -80.2096 -77.9465 -5.6990 0.2350 -0.0750

JOB |

Energies

Energy Value Units
SCF Done: -1237.89961646 Eh
Zero-point correction 0.127503 Eh
Thermal correction to Energy 0.138062 Eh
Thermal correction to Enthalpy 0.139007 Eh
Thermal correction to Gibbs Free Energy 0.088754 Eh
Sum of electronic and zero-point Energies -1237.772113 Eh
Sum of electronic and thermal Energies -1237.761554 Eh
Sum of electronic and thermal Enthalpies -1237.760610 Eh
Sum of electronic and thermal Free Energies -1237.810863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -1.0899 0.0735 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9755 -77.6466 -77.9447 -5.4186 0.2295 -0.1497

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