GENERAL INFO

Title: 000059885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1392.76122267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 2.8746 0.7289 3.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6892 -84.4813 -103.3803 -1.3977 3.2737 -10.2189

JOB |

Energies

Energy Value Units
SCF Done: -1392.76117820 Eh
Zero-point correction 0.263350 Eh
Thermal correction to Energy 0.280884 Eh
Thermal correction to Enthalpy 0.281828 Eh
Thermal correction to Gibbs Free Energy 0.217083 Eh
Sum of electronic and zero-point Energies -1392.497828 Eh
Sum of electronic and thermal Energies -1392.480294 Eh
Sum of electronic and thermal Enthalpies -1392.479350 Eh
Sum of electronic and thermal Free Energies -1392.544095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 -1.3940 2.1906 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4864 -80.8556 -107.5107 0.1714 3.1606 -1.2566

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