GENERAL INFO

Title: 000072773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 1 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: -1474.50559282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1883 2.4395 0.9059 4.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6439 -150.6947 -173.8653 -5.8639 -7.1507 -1.3981

JOB |

Energies

Energy Value Units
SCF Done: -1474.50556273 Eh
Zero-point correction 0.458031 Eh
Thermal correction to Energy 0.483589 Eh
Thermal correction to Enthalpy 0.484533 Eh
Thermal correction to Gibbs Free Energy 0.401453 Eh
Sum of electronic and zero-point Energies -1474.047532 Eh
Sum of electronic and thermal Energies -1474.021974 Eh
Sum of electronic and thermal Enthalpies -1474.021029 Eh
Sum of electronic and thermal Free Energies -1474.104109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2628 -2.2190 1.1024 4.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6930 -150.5037 -173.8494 -5.6028 7.8348 -0.8899

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