GENERAL INFO

Title: 000165127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1067.12025149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 -1.1900 -1.3508 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7727 -61.9451 -72.9831 -6.1544 -5.9939 0.2918

JOB |

Energies

Energy Value Units
SCF Done: -1067.12024999 Eh
Zero-point correction 0.126242 Eh
Thermal correction to Energy 0.135832 Eh
Thermal correction to Enthalpy 0.136776 Eh
Thermal correction to Gibbs Free Energy 0.089098 Eh
Sum of electronic and zero-point Energies -1066.994008 Eh
Sum of electronic and thermal Energies -1066.984418 Eh
Sum of electronic and thermal Enthalpies -1066.983474 Eh
Sum of electronic and thermal Free Energies -1067.031152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8141 1.2166 1.2965 2.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9784 -61.9683 -72.6101 5.2780 4.7797 0.2624

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