GENERAL INFO

Title: 000267633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO4S
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: -1645.73209162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4813 1.3057 -4.4892 7.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5675 -177.5088 -179.3753 21.9547 -31.5885 -0.8594

JOB |

Energies

Energy Value Units
SCF Done: -1645.73205221 Eh
Zero-point correction 0.473699 Eh
Thermal correction to Energy 0.503048 Eh
Thermal correction to Enthalpy 0.503992 Eh
Thermal correction to Gibbs Free Energy 0.409769 Eh
Sum of electronic and zero-point Energies -1645.258353 Eh
Sum of electronic and thermal Energies -1645.229005 Eh
Sum of electronic and thermal Enthalpies -1645.228060 Eh
Sum of electronic and thermal Free Energies -1645.322283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4489 0.9534 -4.6226 7.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1492 -176.3369 -180.1792 19.2461 -31.4274 -1.8315

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