GENERAL INFO

Title: 000153324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 2 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: -1526.55896291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0308 0.0007 0.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5402 -139.8088 -126.2856 -0.0030 3.2986 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -1526.55896285 Eh
Zero-point correction 0.357184 Eh
Thermal correction to Energy 0.377631 Eh
Thermal correction to Enthalpy 0.378575 Eh
Thermal correction to Gibbs Free Energy 0.302661 Eh
Sum of electronic and zero-point Energies -1526.201779 Eh
Sum of electronic and thermal Energies -1526.181332 Eh
Sum of electronic and thermal Enthalpies -1526.180388 Eh
Sum of electronic and thermal Free Energies -1526.256302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0308 -0.0007 0.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5363 -139.8251 -126.2894 -0.0035 -3.3023 -0.0078

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