GENERAL INFO

Title: 000229175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S
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: -1160.79635918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3406 -3.4499 -1.3029 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7157 -111.3823 -115.3632 16.8001 5.8667 -0.9076

JOB |

Energies

Energy Value Units
SCF Done: -1160.79635479 Eh
Zero-point correction 0.256787 Eh
Thermal correction to Energy 0.274434 Eh
Thermal correction to Enthalpy 0.275378 Eh
Thermal correction to Gibbs Free Energy 0.209942 Eh
Sum of electronic and zero-point Energies -1160.539568 Eh
Sum of electronic and thermal Energies -1160.521921 Eh
Sum of electronic and thermal Enthalpies -1160.520977 Eh
Sum of electronic and thermal Free Energies -1160.586413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 3.5472 1.6560 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8533 -118.1400 -116.7814 -7.2965 -0.7147 -3.7669

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