GENERAL INFO

Title: 000264704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2S2
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: -1620.94133299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2320 0.3895 2.8163 3.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4869 -132.5988 -145.9579 4.3800 2.6181 -9.6204

JOB |

Energies

Energy Value Units
SCF Done: -1620.94126725 Eh
Zero-point correction 0.308893 Eh
Thermal correction to Energy 0.332130 Eh
Thermal correction to Enthalpy 0.333074 Eh
Thermal correction to Gibbs Free Energy 0.252589 Eh
Sum of electronic and zero-point Energies -1620.632374 Eh
Sum of electronic and thermal Energies -1620.609137 Eh
Sum of electronic and thermal Enthalpies -1620.608193 Eh
Sum of electronic and thermal Free Energies -1620.688678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1587 0.7869 -2.7901 3.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9703 -127.5383 -150.9068 -2.7201 -2.9481 -1.7563

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