GENERAL INFO

Title: 000155156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1105.18635288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 0.0000 -1.2165 1.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6063 -72.2126 -78.5167 0.0001 -0.9100 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1105.18634328 Eh
Zero-point correction 0.135381 Eh
Thermal correction to Energy 0.144489 Eh
Thermal correction to Enthalpy 0.145433 Eh
Thermal correction to Gibbs Free Energy 0.100902 Eh
Sum of electronic and zero-point Energies -1105.050962 Eh
Sum of electronic and thermal Energies -1105.041854 Eh
Sum of electronic and thermal Enthalpies -1105.040910 Eh
Sum of electronic and thermal Free Energies -1105.085441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 0.0000 1.2263 1.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6322 -72.2125 -78.1931 0.0000 0.0693 0.0000

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