GENERAL INFO

Title: 000292181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181293
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: -1123.85376237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5898 2.1780 -0.6630 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8383 -99.1848 -109.4842 -6.9941 -0.0261 -0.4189

JOB |

Energies

Energy Value Units
SCF Done: -1123.85378820 Eh
Zero-point correction 0.262875 Eh
Thermal correction to Energy 0.280637 Eh
Thermal correction to Enthalpy 0.281581 Eh
Thermal correction to Gibbs Free Energy 0.216449 Eh
Sum of electronic and zero-point Energies -1123.590913 Eh
Sum of electronic and thermal Energies -1123.573152 Eh
Sum of electronic and thermal Enthalpies -1123.572207 Eh
Sum of electronic and thermal Free Energies -1123.637339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 2.0445 0.7094 2.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4705 -100.1278 -109.5418 6.8018 0.3255 0.5224

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