GENERAL INFO

Title: 000183820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 1 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: -1720.60516270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6772 0.7654 -4.7246 7.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2665 -145.1998 -180.1621 -7.3698 -24.6892 13.2754

JOB |

Energies

Energy Value Units
SCF Done: -1720.60509885 Eh
Zero-point correction 0.415058 Eh
Thermal correction to Energy 0.445124 Eh
Thermal correction to Enthalpy 0.446068 Eh
Thermal correction to Gibbs Free Energy 0.352146 Eh
Sum of electronic and zero-point Energies -1720.190041 Eh
Sum of electronic and thermal Energies -1720.159975 Eh
Sum of electronic and thermal Enthalpies -1720.159031 Eh
Sum of electronic and thermal Free Energies -1720.252953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0618 1.3538 6.0665 7.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8180 -149.0337 -170.7577 16.2836 -24.4938 -5.9639

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