GENERAL INFO

Title: 000290620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25NO3S
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: -1720.38272988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8915 -3.0820 -4.9038 6.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4756 -170.1834 -199.7916 -1.2001 7.6025 -6.2668

JOB |

Energies

Energy Value Units
SCF Done: -1720.38278333 Eh
Zero-point correction 0.446006 Eh
Thermal correction to Energy 0.475454 Eh
Thermal correction to Enthalpy 0.476399 Eh
Thermal correction to Gibbs Free Energy 0.381865 Eh
Sum of electronic and zero-point Energies -1719.936777 Eh
Sum of electronic and thermal Energies -1719.907329 Eh
Sum of electronic and thermal Enthalpies -1719.906385 Eh
Sum of electronic and thermal Free Energies -1720.000919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7345 2.7408 -5.1880 6.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8355 -169.7640 -200.9384 -3.6044 -6.4724 0.9952

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