GENERAL INFO

Title: 000037774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 4 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: -1661.93818524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 1.3285 0.5690 1.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2947 -164.5720 -177.5057 -5.4124 6.2245 4.4066

JOB |

Energies

Energy Value Units
SCF Done: -1661.93813474 Eh
Zero-point correction 0.461666 Eh
Thermal correction to Energy 0.491357 Eh
Thermal correction to Enthalpy 0.492302 Eh
Thermal correction to Gibbs Free Energy 0.398440 Eh
Sum of electronic and zero-point Energies -1661.476468 Eh
Sum of electronic and thermal Energies -1661.446777 Eh
Sum of electronic and thermal Enthalpies -1661.445833 Eh
Sum of electronic and thermal Free Energies -1661.539695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -1.3999 0.4669 1.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9088 -166.6061 -178.2479 -4.3119 -5.5329 -4.7404

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