GENERAL INFO

Title: 000224936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S
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: -1085.63312369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4257 1.0593 -7.1778 7.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7224 -99.8720 -118.3031 -0.7750 -3.6163 7.1497

JOB |

Energies

Energy Value Units
SCF Done: -1085.63324597 Eh
Zero-point correction 0.256833 Eh
Thermal correction to Energy 0.272887 Eh
Thermal correction to Enthalpy 0.273831 Eh
Thermal correction to Gibbs Free Energy 0.211776 Eh
Sum of electronic and zero-point Energies -1085.376413 Eh
Sum of electronic and thermal Energies -1085.360359 Eh
Sum of electronic and thermal Enthalpies -1085.359415 Eh
Sum of electronic and thermal Free Energies -1085.421470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1827 -6.9431 -2.1365 7.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2068 -115.5630 -97.9415 2.7872 1.7787 -1.9922

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