GENERAL INFO

Title: 000277898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177374
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: -1123.63006468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9635 -4.7516 -3.0064 5.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9762 -113.5381 -111.1807 -10.6665 0.0735 -7.4193

JOB |

Energies

Energy Value Units
SCF Done: -1123.62996914 Eh
Zero-point correction 0.256591 Eh
Thermal correction to Energy 0.275622 Eh
Thermal correction to Enthalpy 0.276566 Eh
Thermal correction to Gibbs Free Energy 0.205344 Eh
Sum of electronic and zero-point Energies -1123.373378 Eh
Sum of electronic and thermal Energies -1123.354347 Eh
Sum of electronic and thermal Enthalpies -1123.353403 Eh
Sum of electronic and thermal Free Energies -1123.424625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2779 4.5640 -3.4113 5.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1823 -114.4509 -112.5017 -6.8099 -1.6805 8.1382

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