GENERAL INFO

Title: 000283958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3S
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: -1198.82928001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7178 -11.0598 0.0747 11.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7931 -118.1473 -111.9952 17.7190 -2.7791 -10.2318

JOB |

Energies

Energy Value Units
SCF Done: -1198.82925920 Eh
Zero-point correction 0.261011 Eh
Thermal correction to Energy 0.282028 Eh
Thermal correction to Enthalpy 0.282973 Eh
Thermal correction to Gibbs Free Energy 0.209494 Eh
Sum of electronic and zero-point Energies -1198.568248 Eh
Sum of electronic and thermal Energies -1198.547231 Eh
Sum of electronic and thermal Enthalpies -1198.546287 Eh
Sum of electronic and thermal Free Energies -1198.619766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0110 9.0208 -6.3599 11.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2835 -107.5312 -119.1463 15.5104 -9.2254 2.8796

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