GENERAL INFO

Title: 000295628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O2S2
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: -1527.86897679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3747 0.0762 -1.8052 2.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5309 -126.5138 -128.7570 -1.8415 5.8493 -4.2161

JOB |

Energies

Energy Value Units
SCF Done: -1527.86906905 Eh
Zero-point correction 0.297231 Eh
Thermal correction to Energy 0.315330 Eh
Thermal correction to Enthalpy 0.316275 Eh
Thermal correction to Gibbs Free Energy 0.249026 Eh
Sum of electronic and zero-point Energies -1527.571838 Eh
Sum of electronic and thermal Energies -1527.553739 Eh
Sum of electronic and thermal Enthalpies -1527.552794 Eh
Sum of electronic and thermal Free Energies -1527.620043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 -0.4074 1.7746 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1284 -129.1118 -125.8805 0.9105 5.4092 4.4600

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