GENERAL INFO

Title: 000147846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80594
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: -1393.93485956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3861 -4.2373 1.6780 5.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3401 -130.3349 -157.7928 10.5373 -7.1528 7.0816

JOB |

Energies

Energy Value Units
SCF Done: -1393.93489130 Eh
Zero-point correction 0.301848 Eh
Thermal correction to Energy 0.322878 Eh
Thermal correction to Enthalpy 0.323823 Eh
Thermal correction to Gibbs Free Energy 0.252678 Eh
Sum of electronic and zero-point Energies -1393.633043 Eh
Sum of electronic and thermal Energies -1393.612013 Eh
Sum of electronic and thermal Enthalpies -1393.611069 Eh
Sum of electronic and thermal Free Energies -1393.682213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9582 3.8859 1.6153 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6162 -126.6864 -157.5087 8.1406 7.3510 -6.2481

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