GENERAL INFO

Title: 000280923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12OS2
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: -1296.86381895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5401 -4.2554 -0.6613 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4656 -89.0215 -102.3454 0.3668 -4.8440 0.9049

JOB |

Energies

Energy Value Units
SCF Done: -1296.86384569 Eh
Zero-point correction 0.197754 Eh
Thermal correction to Energy 0.212767 Eh
Thermal correction to Enthalpy 0.213711 Eh
Thermal correction to Gibbs Free Energy 0.153177 Eh
Sum of electronic and zero-point Energies -1296.666092 Eh
Sum of electronic and thermal Energies -1296.651079 Eh
Sum of electronic and thermal Enthalpies -1296.650135 Eh
Sum of electronic and thermal Free Energies -1296.710669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9945 4.4640 0.0429 4.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6362 -89.1854 -103.0259 0.8378 0.2139 -0.4063

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