GENERAL INFO

Title: 000027895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1529.12993522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4871 1.1981 3.6151 4.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1258 -138.4161 -160.0300 -12.5937 -7.6200 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1529.12992372 Eh
Zero-point correction 0.407033 Eh
Thermal correction to Energy 0.435468 Eh
Thermal correction to Enthalpy 0.436412 Eh
Thermal correction to Gibbs Free Energy 0.343784 Eh
Sum of electronic and zero-point Energies -1528.722890 Eh
Sum of electronic and thermal Energies -1528.694456 Eh
Sum of electronic and thermal Enthalpies -1528.693511 Eh
Sum of electronic and thermal Free Energies -1528.786140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5739 0.6295 4.4679 4.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0935 -149.7612 -167.1838 -8.6977 7.9051 -1.6795

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