GENERAL INFO

Title: 000139446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1065.91218468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8902 -0.0831 0.0001 0.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3114 -64.7080 -71.9673 -4.5695 0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1065.91213940 Eh
Zero-point correction 0.106164 Eh
Thermal correction to Energy 0.114444 Eh
Thermal correction to Enthalpy 0.115388 Eh
Thermal correction to Gibbs Free Energy 0.072723 Eh
Sum of electronic and zero-point Energies -1065.805976 Eh
Sum of electronic and thermal Energies -1065.797695 Eh
Sum of electronic and thermal Enthalpies -1065.796751 Eh
Sum of electronic and thermal Free Energies -1065.839416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8664 -0.2222 0.0001 0.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9104 -63.0480 -71.9668 -5.8234 0.0014 -0.0002

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