GENERAL INFO

Title: 000290587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29NO3S
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: -1646.63658827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1400 0.2083 -6.0831 6.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6985 -175.1727 -192.9404 6.7122 -2.5918 5.0938

JOB |

Energies

Energy Value Units
SCF Done: -1646.63661517 Eh
Zero-point correction 0.477043 Eh
Thermal correction to Energy 0.507111 Eh
Thermal correction to Enthalpy 0.508055 Eh
Thermal correction to Gibbs Free Energy 0.416359 Eh
Sum of electronic and zero-point Energies -1646.159573 Eh
Sum of electronic and thermal Energies -1646.129504 Eh
Sum of electronic and thermal Enthalpies -1646.128560 Eh
Sum of electronic and thermal Free Energies -1646.220257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4502 1.6335 6.0713 6.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1725 -177.9735 -187.6243 -7.8158 -1.8901 -6.8496

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