GENERAL INFO

Title: 000232050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14OS
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: -1242.62617099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8895 1.6131 -0.0416 1.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1880 -130.7077 -129.1400 8.2966 6.2590 7.2492

JOB |

Energies

Energy Value Units
SCF Done: -1242.62616265 Eh
Zero-point correction 0.275120 Eh
Thermal correction to Energy 0.292351 Eh
Thermal correction to Enthalpy 0.293295 Eh
Thermal correction to Gibbs Free Energy 0.228047 Eh
Sum of electronic and zero-point Energies -1242.351043 Eh
Sum of electronic and thermal Energies -1242.333811 Eh
Sum of electronic and thermal Enthalpies -1242.332867 Eh
Sum of electronic and thermal Free Energies -1242.398116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7375 1.6780 -0.1876 1.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6201 -130.5062 -130.3946 7.7274 6.1953 6.7147

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