GENERAL INFO

Title: 000285961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2O2S
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: -1660.35264019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8871 5.2063 0.3607 5.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8566 -140.4856 -134.1720 17.9109 -13.0765 5.8105

JOB |

Energies

Energy Value Units
SCF Done: -1660.35270745 Eh
Zero-point correction 0.285166 Eh
Thermal correction to Energy 0.305250 Eh
Thermal correction to Enthalpy 0.306194 Eh
Thermal correction to Gibbs Free Energy 0.233120 Eh
Sum of electronic and zero-point Energies -1660.067542 Eh
Sum of electronic and thermal Energies -1660.047457 Eh
Sum of electronic and thermal Enthalpies -1660.046513 Eh
Sum of electronic and thermal Free Energies -1660.119588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9470 -5.1745 0.5921 5.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4962 -141.1568 -132.0373 20.3759 12.5455 -4.9374

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