GENERAL INFO

Title: 000021893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 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: -1106.60828725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2761 1.1528 0.2663 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3428 -66.7383 -73.0402 7.9659 -0.7457 3.1638

JOB |

Energies

Energy Value Units
SCF Done: -1106.60821547 Eh
Zero-point correction 0.171234 Eh
Thermal correction to Energy 0.182167 Eh
Thermal correction to Enthalpy 0.183111 Eh
Thermal correction to Gibbs Free Energy 0.134831 Eh
Sum of electronic and zero-point Energies -1106.436981 Eh
Sum of electronic and thermal Energies -1106.426049 Eh
Sum of electronic and thermal Enthalpies -1106.425105 Eh
Sum of electronic and thermal Free Energies -1106.473384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2556 0.9615 -0.7529 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6919 -68.9155 -70.6430 -7.8808 2.0380 -4.0727

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