GENERAL INFO

Title: 000171311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108018
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: -1030.22106783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -4.2993 -0.0158 4.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7078 -68.9578 -62.1066 0.0233 -2.3923 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -1030.22104802 Eh
Zero-point correction 0.140649 Eh
Thermal correction to Energy 0.152124 Eh
Thermal correction to Enthalpy 0.153068 Eh
Thermal correction to Gibbs Free Energy 0.101398 Eh
Sum of electronic and zero-point Energies -1030.080399 Eh
Sum of electronic and thermal Energies -1030.068924 Eh
Sum of electronic and thermal Enthalpies -1030.067980 Eh
Sum of electronic and thermal Free Energies -1030.119650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 4.2996 -0.0002 4.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4364 -64.4825 -62.3781 -0.0037 2.1743 0.0013

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