GENERAL INFO

Title: 000121032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 1 S 2
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: -1446.68177099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5357 3.3199 3.4339 4.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4794 -130.7873 -108.3788 -5.0205 1.8193 -14.1071

JOB |

Energies

Energy Value Units
SCF Done: -1446.68170868 Eh
Zero-point correction 0.263346 Eh
Thermal correction to Energy 0.280532 Eh
Thermal correction to Enthalpy 0.281476 Eh
Thermal correction to Gibbs Free Energy 0.216090 Eh
Sum of electronic and zero-point Energies -1446.418363 Eh
Sum of electronic and thermal Energies -1446.401177 Eh
Sum of electronic and thermal Enthalpies -1446.400233 Eh
Sum of electronic and thermal Free Energies -1446.465619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 3.0368 3.0385 4.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6606 -133.4323 -104.9204 5.7833 6.6717 -6.5329

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