GENERAL INFO

Title: 000212629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClNO3S
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: -1603.13049174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1328 -1.7550 1.1741 3.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2754 -124.3745 -118.9724 0.7116 15.0043 0.3734

JOB |

Energies

Energy Value Units
SCF Done: -1603.13049635 Eh
Zero-point correction 0.242945 Eh
Thermal correction to Energy 0.261003 Eh
Thermal correction to Enthalpy 0.261947 Eh
Thermal correction to Gibbs Free Energy 0.194456 Eh
Sum of electronic and zero-point Energies -1602.887551 Eh
Sum of electronic and thermal Energies -1602.869493 Eh
Sum of electronic and thermal Enthalpies -1602.868549 Eh
Sum of electronic and thermal Free Energies -1602.936041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1906 0.2264 -2.0099 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1291 -118.5188 -120.9789 -11.3184 -11.4827 5.1536

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