GENERAL INFO

Title: 000241001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2S2
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: -1493.39882129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 -0.1630 -1.7815 1.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6701 -127.0783 -125.5902 -12.6000 -7.9433 6.7197

JOB |

Energies

Energy Value Units
SCF Done: -1493.39867975 Eh
Zero-point correction 0.352350 Eh
Thermal correction to Energy 0.373801 Eh
Thermal correction to Enthalpy 0.374745 Eh
Thermal correction to Gibbs Free Energy 0.298938 Eh
Sum of electronic and zero-point Energies -1493.046330 Eh
Sum of electronic and thermal Energies -1493.024879 Eh
Sum of electronic and thermal Enthalpies -1493.023935 Eh
Sum of electronic and thermal Free Energies -1493.099742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5484 0.0214 -1.7956 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4021 -116.1217 -127.0837 -10.6368 4.1381 -8.5104

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