GENERAL INFO

Title: 000147838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3 S 1
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: -1393.94755819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4626 0.0501 1.4097 6.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5614 -131.3504 -155.9457 3.3487 14.0005 0.8942

JOB |

Energies

Energy Value Units
SCF Done: -1393.94755871 Eh
Zero-point correction 0.302044 Eh
Thermal correction to Energy 0.323193 Eh
Thermal correction to Enthalpy 0.324137 Eh
Thermal correction to Gibbs Free Energy 0.252025 Eh
Sum of electronic and zero-point Energies -1393.645515 Eh
Sum of electronic and thermal Energies -1393.624366 Eh
Sum of electronic and thermal Enthalpies -1393.623422 Eh
Sum of electronic and thermal Free Energies -1393.695534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4629 -0.0794 1.4072 6.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6975 -131.3688 -155.8984 3.4575 -13.3604 -0.7534

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