GENERAL INFO

Title: 000257365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3S
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: -1273.76727827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9241 0.9540 -1.0796 8.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6933 -122.7869 -127.1397 9.4804 16.6201 -6.3383

JOB |

Energies

Energy Value Units
SCF Done: -1273.76723248 Eh
Zero-point correction 0.253669 Eh
Thermal correction to Energy 0.273278 Eh
Thermal correction to Enthalpy 0.274222 Eh
Thermal correction to Gibbs Free Energy 0.200915 Eh
Sum of electronic and zero-point Energies -1273.513564 Eh
Sum of electronic and thermal Energies -1273.493955 Eh
Sum of electronic and thermal Enthalpies -1273.493011 Eh
Sum of electronic and thermal Free Energies -1273.566318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9749 -1.1202 -0.0839 8.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9687 -118.4518 -132.7405 -3.2937 -18.7765 -0.9737

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