GENERAL INFO

Title: 000090972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1181.76166631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1988 -1.2336 -3.1134 3.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0569 -75.2256 -76.5579 3.1229 -4.0559 -2.2822

JOB |

Energies

Energy Value Units
SCF Done: -1181.76172655 Eh
Zero-point correction 0.172767 Eh
Thermal correction to Energy 0.186840 Eh
Thermal correction to Enthalpy 0.187784 Eh
Thermal correction to Gibbs Free Energy 0.129281 Eh
Sum of electronic and zero-point Energies -1181.588959 Eh
Sum of electronic and thermal Energies -1181.574887 Eh
Sum of electronic and thermal Enthalpies -1181.573943 Eh
Sum of electronic and thermal Free Energies -1181.632445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 -1.5084 2.9207 3.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8653 -74.9613 -76.6932 -4.6187 -2.7735 3.1345

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