GENERAL INFO

Title: 000027908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1359.11963381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4396 -3.9089 -0.0673 4.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2554 -119.8485 -114.6363 5.0238 0.0947 -0.1232

JOB |

Energies

Energy Value Units
SCF Done: -1359.11965649 Eh
Zero-point correction 0.338457 Eh
Thermal correction to Energy 0.355192 Eh
Thermal correction to Enthalpy 0.356136 Eh
Thermal correction to Gibbs Free Energy 0.293920 Eh
Sum of electronic and zero-point Energies -1358.781200 Eh
Sum of electronic and thermal Energies -1358.764465 Eh
Sum of electronic and thermal Enthalpies -1358.763521 Eh
Sum of electronic and thermal Free Energies -1358.825737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 -3.9366 -0.0065 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0216 -117.2036 -114.6336 4.0097 -0.0026 -0.0228

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