GENERAL INFO

Title: 000258563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNOS
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: -1528.96346282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2086 -1.9183 -2.1280 2.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0537 -130.9666 -118.9593 -6.1486 -9.4277 2.1003

JOB |

Energies

Energy Value Units
SCF Done: -1528.96350663 Eh
Zero-point correction 0.247331 Eh
Thermal correction to Energy 0.263444 Eh
Thermal correction to Enthalpy 0.264388 Eh
Thermal correction to Gibbs Free Energy 0.201672 Eh
Sum of electronic and zero-point Energies -1528.716176 Eh
Sum of electronic and thermal Energies -1528.700063 Eh
Sum of electronic and thermal Enthalpies -1528.699118 Eh
Sum of electronic and thermal Free Energies -1528.761834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 1.9918 2.0697 2.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0120 -132.3800 -119.1430 3.4536 8.0744 1.3902

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