GENERAL INFO

Title: 000022771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1375.15527247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 -0.7149 0.0446 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2624 -100.5773 -117.0799 0.8728 1.9215 3.2621

JOB |

Energies

Energy Value Units
SCF Done: -1375.15525671 Eh
Zero-point correction 0.242955 Eh
Thermal correction to Energy 0.258008 Eh
Thermal correction to Enthalpy 0.258952 Eh
Thermal correction to Gibbs Free Energy 0.199126 Eh
Sum of electronic and zero-point Energies -1374.912302 Eh
Sum of electronic and thermal Energies -1374.897249 Eh
Sum of electronic and thermal Enthalpies -1374.896305 Eh
Sum of electronic and thermal Free Energies -1374.956130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 0.3850 0.2180 1.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2274 -100.9605 -117.7912 1.7471 -1.3465 0.3776

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