GENERAL INFO

Title: 000209199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1241.61371806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6811 -0.0846 -4.0575 6.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7675 -127.3078 -121.7410 -2.3675 -6.5478 4.9274

JOB |

Energies

Energy Value Units
SCF Done: -1241.61370767 Eh
Zero-point correction 0.265206 Eh
Thermal correction to Energy 0.283555 Eh
Thermal correction to Enthalpy 0.284499 Eh
Thermal correction to Gibbs Free Energy 0.216248 Eh
Sum of electronic and zero-point Energies -1241.348501 Eh
Sum of electronic and thermal Energies -1241.330153 Eh
Sum of electronic and thermal Enthalpies -1241.329208 Eh
Sum of electronic and thermal Free Energies -1241.397459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5459 3.9380 1.4857 6.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6289 -120.5875 -129.9257 7.5262 0.6285 -1.2150

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