GENERAL INFO

Title: 000142648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -1071.92221497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1799 0.8413 2.3034 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6356 -74.4054 -75.9964 0.0020 1.0524 -0.6945

JOB |

Energies

Energy Value Units
SCF Done: -1071.92215446 Eh
Zero-point correction 0.214229 Eh
Thermal correction to Energy 0.227800 Eh
Thermal correction to Enthalpy 0.228744 Eh
Thermal correction to Gibbs Free Energy 0.174107 Eh
Sum of electronic and zero-point Energies -1071.707926 Eh
Sum of electronic and thermal Energies -1071.694355 Eh
Sum of electronic and thermal Enthalpies -1071.693411 Eh
Sum of electronic and thermal Free Energies -1071.748047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1779 -0.6461 2.3660 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6512 -74.2146 -75.0598 -0.4504 -0.9779 0.3192

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