GENERAL INFO

Title: 000076910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1489.30888969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9220 0.3123 2.8064 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9766 -123.9938 -125.9344 -3.4036 -3.7576 0.1380

JOB |

Energies

Energy Value Units
SCF Done: -1489.30885864 Eh
Zero-point correction 0.258636 Eh
Thermal correction to Energy 0.275359 Eh
Thermal correction to Enthalpy 0.276303 Eh
Thermal correction to Gibbs Free Energy 0.210879 Eh
Sum of electronic and zero-point Energies -1489.050223 Eh
Sum of electronic and thermal Energies -1489.033499 Eh
Sum of electronic and thermal Enthalpies -1489.032555 Eh
Sum of electronic and thermal Free Energies -1489.097979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4160 0.1205 2.4115 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3149 -124.3874 -126.4153 -2.7432 -1.7421 -0.3627

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