GENERAL INFO

Title: 000290025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16O2S
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: -1394.90514521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1374 -4.5917 3.7934 5.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0950 -150.1267 -158.1096 3.3848 -1.6343 10.3427

JOB |

Energies

Energy Value Units
SCF Done: -1394.90510107 Eh
Zero-point correction 0.312295 Eh
Thermal correction to Energy 0.331994 Eh
Thermal correction to Enthalpy 0.332939 Eh
Thermal correction to Gibbs Free Energy 0.265513 Eh
Sum of electronic and zero-point Energies -1394.592806 Eh
Sum of electronic and thermal Energies -1394.573107 Eh
Sum of electronic and thermal Enthalpies -1394.572162 Eh
Sum of electronic and thermal Free Energies -1394.639588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3916 4.8353 -3.4598 5.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6471 -150.5966 -156.3861 -0.8495 -0.0977 10.2103

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