GENERAL INFO

Title: 000034633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 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: -1714.78610934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2617 0.5768 2.1669 3.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3434 -186.8926 -182.3574 16.3979 -6.2601 -6.6189

JOB |

Energies

Energy Value Units
SCF Done: -1714.78605364 Eh
Zero-point correction 0.436989 Eh
Thermal correction to Energy 0.464451 Eh
Thermal correction to Enthalpy 0.465395 Eh
Thermal correction to Gibbs Free Energy 0.376542 Eh
Sum of electronic and zero-point Energies -1714.349064 Eh
Sum of electronic and thermal Energies -1714.321603 Eh
Sum of electronic and thermal Enthalpies -1714.320659 Eh
Sum of electronic and thermal Free Energies -1714.409511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -2.4638 -2.1687 3.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9311 -197.6676 -180.8515 1.4268 10.0900 -0.4258

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