GENERAL INFO

Title: 000274555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O3S
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: -1659.44376592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7701 -3.1441 1.3471 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0390 -157.1656 -125.5604 0.7820 -8.0546 -0.0972

JOB |

Energies

Energy Value Units
SCF Done: -1659.44375308 Eh
Zero-point correction 0.277477 Eh
Thermal correction to Energy 0.298114 Eh
Thermal correction to Enthalpy 0.299059 Eh
Thermal correction to Gibbs Free Energy 0.225074 Eh
Sum of electronic and zero-point Energies -1659.166276 Eh
Sum of electronic and thermal Energies -1659.145639 Eh
Sum of electronic and thermal Enthalpies -1659.144695 Eh
Sum of electronic and thermal Free Energies -1659.218679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 3.0238 1.5976 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1600 -157.4490 -127.4501 2.6961 5.8597 -4.2074

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