GENERAL INFO

Title: 000187725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111361
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: -1453.92516213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6369 3.6541 1.7102 4.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6699 -165.5585 -155.8452 5.6739 -10.8389 5.0637

JOB |

Energies

Energy Value Units
SCF Done: -1453.92518302 Eh
Zero-point correction 0.402786 Eh
Thermal correction to Energy 0.429514 Eh
Thermal correction to Enthalpy 0.430458 Eh
Thermal correction to Gibbs Free Energy 0.344031 Eh
Sum of electronic and zero-point Energies -1453.522397 Eh
Sum of electronic and thermal Energies -1453.495669 Eh
Sum of electronic and thermal Enthalpies -1453.494725 Eh
Sum of electronic and thermal Free Energies -1453.581152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4263 -1.1519 -3.8966 4.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6204 -159.6365 -163.8926 -7.7748 0.7037 7.9745

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