GENERAL INFO

Title: 000210044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1604.28388239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2731 -2.6379 -2.8328 8.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2702 -169.0199 -174.6722 0.8721 -40.3931 11.5895

JOB |

Energies

Energy Value Units
SCF Done: -1604.28392298 Eh
Zero-point correction 0.412635 Eh
Thermal correction to Energy 0.441915 Eh
Thermal correction to Enthalpy 0.442859 Eh
Thermal correction to Gibbs Free Energy 0.348189 Eh
Sum of electronic and zero-point Energies -1603.871288 Eh
Sum of electronic and thermal Energies -1603.842008 Eh
Sum of electronic and thermal Enthalpies -1603.841064 Eh
Sum of electronic and thermal Free Energies -1603.935734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0790 -2.4012 3.4643 8.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1342 -173.7750 -170.9889 -8.2426 -37.2380 -9.8347

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