GENERAL INFO

Title: 000186927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2 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: -1242.82288301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3122 4.5893 -4.7719 6.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4820 -136.4563 -125.2354 -3.4378 -8.6593 8.1859

JOB |

Energies

Energy Value Units
SCF Done: -1242.82289564 Eh
Zero-point correction 0.286973 Eh
Thermal correction to Energy 0.305908 Eh
Thermal correction to Enthalpy 0.306853 Eh
Thermal correction to Gibbs Free Energy 0.236756 Eh
Sum of electronic and zero-point Energies -1242.535922 Eh
Sum of electronic and thermal Energies -1242.516987 Eh
Sum of electronic and thermal Enthalpies -1242.516043 Eh
Sum of electronic and thermal Free Energies -1242.586140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 5.1090 4.3809 6.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4631 -133.8268 -125.0254 6.1110 -6.7590 -8.0100

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