GENERAL INFO

Title: 000066043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1106.36943363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.7819 1.6537 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4359 -69.3247 -76.4371 -0.0024 -0.0019 3.3304

JOB |

Energies

Energy Value Units
SCF Done: -1106.36946302 Eh
Zero-point correction 0.151481 Eh
Thermal correction to Energy 0.162582 Eh
Thermal correction to Enthalpy 0.163527 Eh
Thermal correction to Gibbs Free Energy 0.112162 Eh
Sum of electronic and zero-point Energies -1106.217982 Eh
Sum of electronic and thermal Energies -1106.206881 Eh
Sum of electronic and thermal Enthalpies -1106.205936 Eh
Sum of electronic and thermal Free Energies -1106.257301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.3893 -0.4497 2.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4333 -76.0198 -68.7703 0.0003 0.0015 -2.2175

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