GENERAL INFO

Title: 000141518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73295
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: -1029.05221316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 0.9057 0.0005 0.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7831 -63.9804 -67.0114 5.9396 0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1029.05220027 Eh
Zero-point correction 0.117964 Eh
Thermal correction to Energy 0.127162 Eh
Thermal correction to Enthalpy 0.128106 Eh
Thermal correction to Gibbs Free Energy 0.082932 Eh
Sum of electronic and zero-point Energies -1028.934236 Eh
Sum of electronic and thermal Energies -1028.925038 Eh
Sum of electronic and thermal Enthalpies -1028.924094 Eh
Sum of electronic and thermal Free Energies -1028.969269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 0.8519 0.0005 0.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4645 -60.2753 -67.0106 8.0713 0.0015 0.0001

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