GENERAL INFO

Title: 000284777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2S
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: -1123.88860979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 -2.6203 1.7815 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1484 -110.7269 -106.4797 -29.7992 7.9932 -5.7456

JOB |

Energies

Energy Value Units
SCF Done: -1123.88861131 Eh
Zero-point correction 0.264152 Eh
Thermal correction to Energy 0.282265 Eh
Thermal correction to Enthalpy 0.283209 Eh
Thermal correction to Gibbs Free Energy 0.212926 Eh
Sum of electronic and zero-point Energies -1123.624460 Eh
Sum of electronic and thermal Energies -1123.606347 Eh
Sum of electronic and thermal Enthalpies -1123.605403 Eh
Sum of electronic and thermal Free Energies -1123.675685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 2.7519 -1.6352 3.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1134 -103.6750 -114.6033 -18.0406 23.2781 -1.2700

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