GENERAL INFO

Title: 000245730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152227
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: -1528.90930508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 1.6095 -0.3393 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7506 -104.4473 -120.6520 6.9471 -1.1351 1.6058

JOB |

Energies

Energy Value Units
SCF Done: -1528.90932624 Eh
Zero-point correction 0.245306 Eh
Thermal correction to Energy 0.262843 Eh
Thermal correction to Enthalpy 0.263787 Eh
Thermal correction to Gibbs Free Energy 0.196594 Eh
Sum of electronic and zero-point Energies -1528.664021 Eh
Sum of electronic and thermal Energies -1528.646483 Eh
Sum of electronic and thermal Enthalpies -1528.645539 Eh
Sum of electronic and thermal Free Energies -1528.712732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3728 -0.7976 -1.2417 2.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2961 -105.7601 -119.5616 -3.0001 3.7928 7.2998

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