GENERAL INFO

Title: 000284343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2S
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: -1318.76479547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4154 6.1649 0.6389 7.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1627 -156.3909 -130.4688 28.7109 1.6318 -4.9755

JOB |

Energies

Energy Value Units
SCF Done: -1318.76484737 Eh
Zero-point correction 0.297255 Eh
Thermal correction to Energy 0.317499 Eh
Thermal correction to Enthalpy 0.318443 Eh
Thermal correction to Gibbs Free Energy 0.245324 Eh
Sum of electronic and zero-point Energies -1318.467593 Eh
Sum of electronic and thermal Energies -1318.447348 Eh
Sum of electronic and thermal Enthalpies -1318.446404 Eh
Sum of electronic and thermal Free Energies -1318.519523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5870 6.0821 -0.4716 7.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7919 -154.4836 -129.6974 27.5475 -3.0727 0.1804

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