GENERAL INFO

Title: 000153084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 5 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: -1544.24960857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9465 6.1962 1.0095 6.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8838 -148.3555 -168.3734 -2.3496 1.9473 3.1112

JOB |

Energies

Energy Value Units
SCF Done: -1544.24975952 Eh
Zero-point correction 0.311726 Eh
Thermal correction to Energy 0.334884 Eh
Thermal correction to Enthalpy 0.335828 Eh
Thermal correction to Gibbs Free Energy 0.255849 Eh
Sum of electronic and zero-point Energies -1543.938033 Eh
Sum of electronic and thermal Energies -1543.914875 Eh
Sum of electronic and thermal Enthalpies -1543.913931 Eh
Sum of electronic and thermal Free Energies -1543.993910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2330 -6.1820 -0.0105 6.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4304 -148.2221 -168.7502 0.4548 -2.1782 0.2015

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