GENERAL INFO

Title: 000166204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 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: -1773.80148592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 -2.9190 0.9246 3.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5787 -192.6160 -193.5841 3.1507 2.2262 10.2267

JOB |

Energies

Energy Value Units
SCF Done: -1773.80153271 Eh
Zero-point correction 0.449914 Eh
Thermal correction to Energy 0.479341 Eh
Thermal correction to Enthalpy 0.480285 Eh
Thermal correction to Gibbs Free Energy 0.390326 Eh
Sum of electronic and zero-point Energies -1773.351619 Eh
Sum of electronic and thermal Energies -1773.322192 Eh
Sum of electronic and thermal Enthalpies -1773.321248 Eh
Sum of electronic and thermal Free Energies -1773.411206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9358 -2.7523 1.0387 3.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8771 -190.1194 -194.4073 4.3562 1.1701 10.1679

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