GENERAL INFO

Title: 000298605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14S2
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: -1260.98206533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7154 0.0002 0.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2702 -88.7790 -99.5043 0.0006 -3.2699 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1260.98206949 Eh
Zero-point correction 0.220880 Eh
Thermal correction to Energy 0.236570 Eh
Thermal correction to Enthalpy 0.237514 Eh
Thermal correction to Gibbs Free Energy 0.177924 Eh
Sum of electronic and zero-point Energies -1260.761190 Eh
Sum of electronic and thermal Energies -1260.745499 Eh
Sum of electronic and thermal Enthalpies -1260.744555 Eh
Sum of electronic and thermal Free Energies -1260.804145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7155 0.0001 0.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3964 -88.6101 -99.3780 0.0005 3.3483 0.0000

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