GENERAL INFO

Title: 000050604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1432.18723226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9979 3.1800 -2.0608 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8536 -139.9377 -161.2665 16.1557 20.3987 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -1432.18717554 Eh
Zero-point correction 0.310801 Eh
Thermal correction to Energy 0.332481 Eh
Thermal correction to Enthalpy 0.333425 Eh
Thermal correction to Gibbs Free Energy 0.256087 Eh
Sum of electronic and zero-point Energies -1431.876374 Eh
Sum of electronic and thermal Energies -1431.854695 Eh
Sum of electronic and thermal Enthalpies -1431.853751 Eh
Sum of electronic and thermal Free Energies -1431.931089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9657 -2.7079 2.6750 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1722 -141.5715 -160.0507 -21.0993 -15.7713 -4.3674

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