GENERAL INFO

Title: 000281335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O2S2
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: -1483.84615018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 -0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1921 -118.5623 -122.1702 -23.3442 -0.0006 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1483.84615931 Eh
Zero-point correction 0.176694 Eh
Thermal correction to Energy 0.190299 Eh
Thermal correction to Enthalpy 0.191244 Eh
Thermal correction to Gibbs Free Energy 0.136161 Eh
Sum of electronic and zero-point Energies -1483.669465 Eh
Sum of electronic and thermal Energies -1483.655860 Eh
Sum of electronic and thermal Enthalpies -1483.654916 Eh
Sum of electronic and thermal Free Energies -1483.709998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3970 -107.3581 -122.1678 21.1178 -0.0006 0.0049

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