GENERAL INFO

Title: 000225270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2S
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: -1280.73174001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1968 -4.3516 3.2775 5.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5758 -142.7764 -132.1890 2.0458 -5.2343 11.5868

JOB |

Energies

Energy Value Units
SCF Done: -1280.73172876 Eh
Zero-point correction 0.291894 Eh
Thermal correction to Energy 0.311600 Eh
Thermal correction to Enthalpy 0.312544 Eh
Thermal correction to Gibbs Free Energy 0.240686 Eh
Sum of electronic and zero-point Energies -1280.439835 Eh
Sum of electronic and thermal Energies -1280.420129 Eh
Sum of electronic and thermal Enthalpies -1280.419185 Eh
Sum of electronic and thermal Free Energies -1280.491043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3155 4.0680 -3.5492 5.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3796 -140.1850 -134.0102 -1.2249 4.6458 11.8478

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