GENERAL INFO

Title: 000055250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -1545.23920200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6226 2.1014 -0.2006 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9225 -160.3789 -164.7290 -1.5210 -16.5036 -7.3321

JOB |

Energies

Energy Value Units
SCF Done: -1545.23918010 Eh
Zero-point correction 0.396570 Eh
Thermal correction to Energy 0.424327 Eh
Thermal correction to Enthalpy 0.425271 Eh
Thermal correction to Gibbs Free Energy 0.332115 Eh
Sum of electronic and zero-point Energies -1544.842610 Eh
Sum of electronic and thermal Energies -1544.814853 Eh
Sum of electronic and thermal Enthalpies -1544.813909 Eh
Sum of electronic and thermal Free Energies -1544.907065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4544 -1.7334 1.2781 2.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1130 -164.7918 -157.3764 10.4696 13.5561 -6.1558

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