GENERAL INFO

Title: 000238628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14OS
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: -1204.52968643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 -5.3282 -0.0015 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2694 -131.2352 -119.0089 3.9127 0.0134 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1204.52968259 Eh
Zero-point correction 0.266788 Eh
Thermal correction to Energy 0.282974 Eh
Thermal correction to Enthalpy 0.283918 Eh
Thermal correction to Gibbs Free Energy 0.219939 Eh
Sum of electronic and zero-point Energies -1204.262895 Eh
Sum of electronic and thermal Energies -1204.246709 Eh
Sum of electronic and thermal Enthalpies -1204.245765 Eh
Sum of electronic and thermal Free Energies -1204.309743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1170 5.3288 0.0013 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2750 -130.3920 -119.0089 4.7912 -0.0110 -0.0124

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