GENERAL INFO

Title: 000129579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 3 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: -1624.79859833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5570 4.2154 -2.3667 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4916 -162.6486 -189.7852 7.6435 2.7595 9.0440

JOB |

Energies

Energy Value Units
SCF Done: -1624.79856487 Eh
Zero-point correction 0.461078 Eh
Thermal correction to Energy 0.490899 Eh
Thermal correction to Enthalpy 0.491843 Eh
Thermal correction to Gibbs Free Energy 0.396660 Eh
Sum of electronic and zero-point Energies -1624.337487 Eh
Sum of electronic and thermal Energies -1624.307666 Eh
Sum of electronic and thermal Enthalpies -1624.306722 Eh
Sum of electronic and thermal Free Energies -1624.401905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0085 -3.3349 -3.2629 5.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7453 -162.4257 -192.3305 5.9002 -0.6645 -2.2664

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