GENERAL INFO

Title: 000286334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O5S
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: -1663.22438809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 4.1479 2.9526 5.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2363 -174.9671 -175.6601 -7.9059 -16.2308 -1.2782

JOB |

Energies

Energy Value Units
SCF Done: -1663.22440133 Eh
Zero-point correction 0.414650 Eh
Thermal correction to Energy 0.444180 Eh
Thermal correction to Enthalpy 0.445124 Eh
Thermal correction to Gibbs Free Energy 0.351294 Eh
Sum of electronic and zero-point Energies -1662.809751 Eh
Sum of electronic and thermal Energies -1662.780221 Eh
Sum of electronic and thermal Enthalpies -1662.779277 Eh
Sum of electronic and thermal Free Energies -1662.873108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 5.0001 1.0247 5.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9682 -175.4799 -174.5331 -14.9969 -11.6063 -0.5902

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