GENERAL INFO

Title: 000043363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1377.77521350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 3.1891 0.1051 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5983 -125.5116 -109.6110 1.4329 1.5582 0.6261

JOB |

Energies

Energy Value Units
SCF Done: -1377.77520026 Eh
Zero-point correction 0.301573 Eh
Thermal correction to Energy 0.318550 Eh
Thermal correction to Enthalpy 0.319494 Eh
Thermal correction to Gibbs Free Energy 0.257385 Eh
Sum of electronic and zero-point Energies -1377.473627 Eh
Sum of electronic and thermal Energies -1377.456650 Eh
Sum of electronic and thermal Enthalpies -1377.455706 Eh
Sum of electronic and thermal Free Energies -1377.517815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3383 -3.1799 0.3122 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3247 -125.5358 -109.6895 0.0402 -1.3247 0.6433

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