GENERAL INFO

Title: 000166544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1605.41280544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6325 0.2065 1.8966 2.5110

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8603 -151.5698 -170.8659 18.6203 -4.0193 8.9328

JOB |

Energies

Energy Value Units
SCF Done: -1605.41274245 Eh
Zero-point correction 0.423370 Eh
Thermal correction to Energy 0.451424 Eh
Thermal correction to Enthalpy 0.452368 Eh
Thermal correction to Gibbs Free Energy 0.361923 Eh
Sum of electronic and zero-point Energies -1604.989373 Eh
Sum of electronic and thermal Energies -1604.961319 Eh
Sum of electronic and thermal Enthalpies -1604.960375 Eh
Sum of electronic and thermal Free Energies -1605.050819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5700 -0.2113 1.9479 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1764 -150.7707 -170.7973 18.5172 4.9807 -8.1110

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