GENERAL INFO

Title: 000186417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3 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: -1453.92620725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2406 5.1467 -1.9022 5.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2368 -158.6722 -162.3354 5.5873 10.6698 9.5140

JOB |

Energies

Energy Value Units
SCF Done: -1453.92622533 Eh
Zero-point correction 0.404105 Eh
Thermal correction to Energy 0.429984 Eh
Thermal correction to Enthalpy 0.430928 Eh
Thermal correction to Gibbs Free Energy 0.346552 Eh
Sum of electronic and zero-point Energies -1453.522121 Eh
Sum of electronic and thermal Energies -1453.496242 Eh
Sum of electronic and thermal Enthalpies -1453.495298 Eh
Sum of electronic and thermal Free Energies -1453.579673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0089 1.4167 5.3492 5.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1287 -154.8123 -167.2385 -9.2726 0.9516 5.3086

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