GENERAL INFO

Title: 000113747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1623.63447205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5529 1.5700 3.0815 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2888 -172.9114 -173.2879 12.3965 30.2075 7.9439

JOB |

Energies

Energy Value Units
SCF Done: -1623.63437245 Eh
Zero-point correction 0.455910 Eh
Thermal correction to Energy 0.484555 Eh
Thermal correction to Enthalpy 0.485500 Eh
Thermal correction to Gibbs Free Energy 0.390616 Eh
Sum of electronic and zero-point Energies -1623.178462 Eh
Sum of electronic and thermal Energies -1623.149817 Eh
Sum of electronic and thermal Enthalpies -1623.148873 Eh
Sum of electronic and thermal Free Energies -1623.243757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5192 -1.4856 -3.1726 5.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0490 -176.5013 -169.8341 -12.1654 -29.6145 5.6910

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