GENERAL INFO

Title: 000252383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26O6S
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: -1891.88833231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3744 -2.6030 -3.7032 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2453 -195.0480 -199.6001 -6.4655 -0.4761 3.7014

JOB |

Energies

Energy Value Units
SCF Done: -1891.88815678 Eh
Zero-point correction 0.467726 Eh
Thermal correction to Energy 0.499800 Eh
Thermal correction to Enthalpy 0.500744 Eh
Thermal correction to Gibbs Free Energy 0.396000 Eh
Sum of electronic and zero-point Energies -1891.420431 Eh
Sum of electronic and thermal Energies -1891.388357 Eh
Sum of electronic and thermal Enthalpies -1891.387413 Eh
Sum of electronic and thermal Free Energies -1891.492157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4867 1.9857 4.0277 4.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9586 -195.4144 -197.4359 6.3889 1.0832 4.6486

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