GENERAL INFO

Title: 000210047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 5 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: -1681.58750074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9263 -3.2089 -0.3290 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6801 -160.3119 -192.4151 18.9706 24.2956 17.0532

JOB |

Energies

Energy Value Units
SCF Done: -1681.58748588 Eh
Zero-point correction 0.446227 Eh
Thermal correction to Energy 0.476106 Eh
Thermal correction to Enthalpy 0.477050 Eh
Thermal correction to Gibbs Free Energy 0.384370 Eh
Sum of electronic and zero-point Energies -1681.141259 Eh
Sum of electronic and thermal Energies -1681.111380 Eh
Sum of electronic and thermal Enthalpies -1681.110435 Eh
Sum of electronic and thermal Free Energies -1681.203116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8999 -3.2683 -0.1868 6.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9519 -161.0932 -191.3462 18.6632 24.1445 17.3279

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