GENERAL INFO

Title: 000133337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1029.01805291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5570 -0.5314 -1.1459 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2677 -66.0594 -63.7104 1.0981 -0.2030 2.6677

JOB |

Energies

Energy Value Units
SCF Done: -1029.01806636 Eh
Zero-point correction 0.121313 Eh
Thermal correction to Energy 0.130191 Eh
Thermal correction to Enthalpy 0.131136 Eh
Thermal correction to Gibbs Free Energy 0.086467 Eh
Sum of electronic and zero-point Energies -1028.896754 Eh
Sum of electronic and thermal Energies -1028.887875 Eh
Sum of electronic and thermal Enthalpies -1028.886931 Eh
Sum of electronic and thermal Free Energies -1028.931599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 -0.3649 1.2088 1.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2598 -66.7477 -63.1056 -0.7536 0.0152 -2.2804

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