GENERAL INFO

Title: 000172508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 2 O 6 S 1
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: -1923.82989117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9722 -3.9039 1.4722 6.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3368 -175.2394 -200.4864 -1.1076 10.8322 7.9123

JOB |

Energies

Energy Value Units
SCF Done: -1923.82992569 Eh
Zero-point correction 0.440342 Eh
Thermal correction to Energy 0.472701 Eh
Thermal correction to Enthalpy 0.473645 Eh
Thermal correction to Gibbs Free Energy 0.375638 Eh
Sum of electronic and zero-point Energies -1923.389583 Eh
Sum of electronic and thermal Energies -1923.357225 Eh
Sum of electronic and thermal Enthalpies -1923.356281 Eh
Sum of electronic and thermal Free Energies -1923.454287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0112 -3.8003 1.6049 6.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9452 -175.4634 -201.2874 0.6888 10.7904 7.3898

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