GENERAL INFO

Title: 000018064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 2 S 2
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: -1025.79575895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3207 2.9994 -0.0005 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7827 -55.1609 -59.3204 6.6538 0.0012 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1025.79575633 Eh
Zero-point correction 0.081605 Eh
Thermal correction to Energy 0.090107 Eh
Thermal correction to Enthalpy 0.091051 Eh
Thermal correction to Gibbs Free Energy 0.047923 Eh
Sum of electronic and zero-point Energies -1025.714151 Eh
Sum of electronic and thermal Energies -1025.705650 Eh
Sum of electronic and thermal Enthalpies -1025.704705 Eh
Sum of electronic and thermal Free Energies -1025.747833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 3.0122 -0.0021 3.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3440 -53.2200 -59.3203 9.2624 -0.0036 -0.0025

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