GENERAL INFO

Title: 000140310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1142.00536892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1801 0.8936 0.0001 0.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9090 -71.0461 -83.0999 -4.9602 0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1142.00538491 Eh
Zero-point correction 0.118748 Eh
Thermal correction to Energy 0.127369 Eh
Thermal correction to Enthalpy 0.128313 Eh
Thermal correction to Gibbs Free Energy 0.084645 Eh
Sum of electronic and zero-point Energies -1141.886637 Eh
Sum of electronic and thermal Energies -1141.878016 Eh
Sum of electronic and thermal Enthalpies -1141.877072 Eh
Sum of electronic and thermal Free Energies -1141.920740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 0.9107 0.0001 0.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4626 -69.3620 -83.1006 -4.9650 0.0003 0.0001

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