GENERAL INFO

Title: 000262772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O2S
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: -1436.68816162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 0.4396 -0.0218 1.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7200 -144.1020 -151.3085 0.7913 -7.6099 0.2405

JOB |

Energies

Energy Value Units
SCF Done: -1436.68812752 Eh
Zero-point correction 0.382452 Eh
Thermal correction to Energy 0.407014 Eh
Thermal correction to Enthalpy 0.407958 Eh
Thermal correction to Gibbs Free Energy 0.323109 Eh
Sum of electronic and zero-point Energies -1436.305675 Eh
Sum of electronic and thermal Energies -1436.281113 Eh
Sum of electronic and thermal Enthalpies -1436.280169 Eh
Sum of electronic and thermal Free Energies -1436.365018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2360 0.3137 -0.0824 1.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9504 -144.6495 -152.1074 -2.9910 -7.9384 -1.7104

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