GENERAL INFO

Title: 000136811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 S 3
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: -1656.60063200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4227 2.2041 -3.6495 4.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8548 -114.7317 -106.9128 -3.8102 8.4834 -2.4974

JOB |

Energies

Energy Value Units
SCF Done: -1656.60070753 Eh
Zero-point correction 0.181409 Eh
Thermal correction to Energy 0.195720 Eh
Thermal correction to Enthalpy 0.196664 Eh
Thermal correction to Gibbs Free Energy 0.138894 Eh
Sum of electronic and zero-point Energies -1656.419299 Eh
Sum of electronic and thermal Energies -1656.404987 Eh
Sum of electronic and thermal Enthalpies -1656.404043 Eh
Sum of electronic and thermal Free Energies -1656.461813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6159 4.1732 0.4234 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9977 -101.2225 -115.3876 -6.6563 0.3419 -2.3616

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