GENERAL INFO

Title: 000275718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O3S
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: -1733.14752575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4794 3.0981 -2.3754 3.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2731 -128.2365 -141.8693 -20.2826 0.2099 -2.0486

JOB |

Energies

Energy Value Units
SCF Done: -1733.14760357 Eh
Zero-point correction 0.243651 Eh
Thermal correction to Energy 0.263751 Eh
Thermal correction to Enthalpy 0.264695 Eh
Thermal correction to Gibbs Free Energy 0.192230 Eh
Sum of electronic and zero-point Energies -1732.903952 Eh
Sum of electronic and thermal Energies -1732.883852 Eh
Sum of electronic and thermal Enthalpies -1732.882908 Eh
Sum of electronic and thermal Free Energies -1732.955374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -3.3991 1.7924 3.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3904 -139.9282 -140.7640 16.7658 4.7115 0.2613

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