GENERAL INFO

Title: 000299297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27NO5S
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: -1833.98153665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9177 -2.8322 -2.0403 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4817 -194.9580 -194.7853 -1.4595 2.9163 -4.7838

JOB |

Energies

Energy Value Units
SCF Done: -1833.98143868 Eh
Zero-point correction 0.471558 Eh
Thermal correction to Energy 0.503702 Eh
Thermal correction to Enthalpy 0.504646 Eh
Thermal correction to Gibbs Free Energy 0.402143 Eh
Sum of electronic and zero-point Energies -1833.509881 Eh
Sum of electronic and thermal Energies -1833.477737 Eh
Sum of electronic and thermal Enthalpies -1833.476793 Eh
Sum of electronic and thermal Free Energies -1833.579296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9587 -3.3426 0.9255 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2211 -197.1296 -190.8056 0.3616 4.4380 2.5206

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