GENERAL INFO

Title: 000016590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1030.21206080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.3536 0.0100 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4864 -68.5396 -63.9954 -0.0144 -1.9973 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -1030.21206506 Eh
Zero-point correction 0.141379 Eh
Thermal correction to Energy 0.152648 Eh
Thermal correction to Enthalpy 0.153592 Eh
Thermal correction to Gibbs Free Energy 0.100854 Eh
Sum of electronic and zero-point Energies -1030.070686 Eh
Sum of electronic and thermal Energies -1030.059417 Eh
Sum of electronic and thermal Enthalpies -1030.058473 Eh
Sum of electronic and thermal Free Energies -1030.111211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.3536 0.0038 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4319 -67.4604 -64.0498 -0.0073 -1.8477 0.0054

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