GENERAL INFO

Title: 000142508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76330
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: -1029.05313483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1634 -0.8800 1.6823 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6698 -61.4238 -65.0906 -0.2565 3.6184 1.9433

JOB |

Energies

Energy Value Units
SCF Done: -1029.05312897 Eh
Zero-point correction 0.120763 Eh
Thermal correction to Energy 0.130345 Eh
Thermal correction to Enthalpy 0.131289 Eh
Thermal correction to Gibbs Free Energy 0.084964 Eh
Sum of electronic and zero-point Energies -1028.932366 Eh
Sum of electronic and thermal Energies -1028.922784 Eh
Sum of electronic and thermal Enthalpies -1028.921840 Eh
Sum of electronic and thermal Free Energies -1028.968165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2249 0.0969 1.8569 2.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2471 -60.4942 -65.4873 1.6349 -3.1395 0.1088

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