GENERAL INFO

Title: 000298586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O2S2
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: -1644.37843723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4185 2.2546 -0.0001 2.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0721 -153.8004 -140.8972 5.8790 -4.3972 -4.1323

JOB |

Energies

Energy Value Units
SCF Done: -1644.37832193 Eh
Zero-point correction 0.355888 Eh
Thermal correction to Energy 0.377550 Eh
Thermal correction to Enthalpy 0.378494 Eh
Thermal correction to Gibbs Free Energy 0.301346 Eh
Sum of electronic and zero-point Energies -1644.022434 Eh
Sum of electronic and thermal Energies -1644.000772 Eh
Sum of electronic and thermal Enthalpies -1643.999828 Eh
Sum of electronic and thermal Free Energies -1644.076975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 2.1082 0.1968 2.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2006 -149.5127 -141.5059 8.1106 -2.7539 -5.9922

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