GENERAL INFO

Title: 000296105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186504
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: -1198.74443902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 -2.0997 1.9241 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5050 -115.1462 -122.6967 -0.5936 -9.9824 17.7935

JOB |

Energies

Energy Value Units
SCF Done: -1198.74445255 Eh
Zero-point correction 0.250493 Eh
Thermal correction to Energy 0.269251 Eh
Thermal correction to Enthalpy 0.270195 Eh
Thermal correction to Gibbs Free Energy 0.201848 Eh
Sum of electronic and zero-point Energies -1198.493960 Eh
Sum of electronic and thermal Energies -1198.475202 Eh
Sum of electronic and thermal Enthalpies -1198.474258 Eh
Sum of electronic and thermal Free Energies -1198.542605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 -1.7839 -2.3007 3.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1599 -110.8515 -129.2601 3.4170 -7.3538 -16.0512

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