GENERAL INFO

Title: 000259514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2S
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: -1198.70790923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9369 0.1404 -0.5760 10.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8777 -116.2296 -115.4828 -2.0864 -1.6078 -2.9066

JOB |

Energies

Energy Value Units
SCF Done: -1198.70789592 Eh
Zero-point correction 0.252084 Eh
Thermal correction to Energy 0.270190 Eh
Thermal correction to Enthalpy 0.271134 Eh
Thermal correction to Gibbs Free Energy 0.202561 Eh
Sum of electronic and zero-point Energies -1198.455812 Eh
Sum of electronic and thermal Energies -1198.437706 Eh
Sum of electronic and thermal Enthalpies -1198.436762 Eh
Sum of electronic and thermal Free Energies -1198.505335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9464 0.0028 0.3667 10.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5948 -118.8273 -113.0733 3.2905 0.6095 -0.8929

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