GENERAL INFO

Title: 000096140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1148.12954142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8543 0.2703 0.0527 0.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9300 -63.4184 -69.9066 2.0948 0.7125 0.8576

JOB |

Energies

Energy Value Units
SCF Done: -1148.12962495 Eh
Zero-point correction 0.175177 Eh
Thermal correction to Energy 0.185217 Eh
Thermal correction to Enthalpy 0.186161 Eh
Thermal correction to Gibbs Free Energy 0.138340 Eh
Sum of electronic and zero-point Energies -1147.954448 Eh
Sum of electronic and thermal Energies -1147.944408 Eh
Sum of electronic and thermal Enthalpies -1147.943464 Eh
Sum of electronic and thermal Free Energies -1147.991285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 0.3038 0.0474 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7963 -63.1788 -70.0045 1.1784 -0.0923 0.2326

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