GENERAL INFO

Title: 000290024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14OS
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: -1318.72680134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 -2.3399 -4.7343 5.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3384 -125.8888 -156.1742 2.5558 1.4914 -7.6839

JOB |

Energies

Energy Value Units
SCF Done: -1318.72684239 Eh
Zero-point correction 0.286532 Eh
Thermal correction to Energy 0.304935 Eh
Thermal correction to Enthalpy 0.305879 Eh
Thermal correction to Gibbs Free Energy 0.240062 Eh
Sum of electronic and zero-point Energies -1318.440310 Eh
Sum of electronic and thermal Energies -1318.421908 Eh
Sum of electronic and thermal Enthalpies -1318.420963 Eh
Sum of electronic and thermal Free Energies -1318.486780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1590 2.3502 -4.7475 5.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6617 -126.8723 -155.4826 2.4909 -0.7431 7.8113

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