GENERAL INFO

Title: 000269717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2S
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: -1124.87450746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9543 -6.7820 -0.3455 6.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4313 -129.0042 -104.8167 -3.2120 -0.6026 -1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1124.87448576 Eh
Zero-point correction 0.283769 Eh
Thermal correction to Energy 0.300751 Eh
Thermal correction to Enthalpy 0.301695 Eh
Thermal correction to Gibbs Free Energy 0.238496 Eh
Sum of electronic and zero-point Energies -1124.590717 Eh
Sum of electronic and thermal Energies -1124.573735 Eh
Sum of electronic and thermal Enthalpies -1124.572790 Eh
Sum of electronic and thermal Free Energies -1124.635990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9998 -6.7842 -0.0271 6.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1803 -128.2956 -104.7728 3.6918 -0.1148 -0.1357

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