GENERAL INFO

Title: 000225276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2S
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: -1319.98902531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6314 -4.3562 3.2561 6.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5272 -148.7618 -138.7469 0.9658 -3.6364 11.6968

JOB |

Energies

Energy Value Units
SCF Done: -1319.98897434 Eh
Zero-point correction 0.318830 Eh
Thermal correction to Energy 0.340402 Eh
Thermal correction to Enthalpy 0.341346 Eh
Thermal correction to Gibbs Free Energy 0.264951 Eh
Sum of electronic and zero-point Energies -1319.670144 Eh
Sum of electronic and thermal Energies -1319.648573 Eh
Sum of electronic and thermal Enthalpies -1319.647629 Eh
Sum of electronic and thermal Free Energies -1319.724024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7424 4.0522 -3.5440 6.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5918 -146.3307 -140.3456 -0.0611 3.1578 11.9289

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