GENERAL INFO

Title: 000232724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2S2
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: -1377.50615976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9790 -2.9955 0.4163 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6846 -116.5306 -112.4715 2.4988 8.2960 -1.4736

JOB |

Energies

Energy Value Units
SCF Done: -1377.50601226 Eh
Zero-point correction 0.366374 Eh
Thermal correction to Energy 0.387262 Eh
Thermal correction to Enthalpy 0.388206 Eh
Thermal correction to Gibbs Free Energy 0.313843 Eh
Sum of electronic and zero-point Energies -1377.139639 Eh
Sum of electronic and thermal Energies -1377.118750 Eh
Sum of electronic and thermal Enthalpies -1377.117806 Eh
Sum of electronic and thermal Free Energies -1377.192169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8297 2.2750 -2.0593 3.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7393 -112.4079 -115.4744 -5.0730 -6.9719 1.1963

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