GENERAL INFO

Title: 000096439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 6 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: -1579.09071460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9942 -3.7020 -5.4823 6.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6565 -154.5609 -162.2512 -0.4925 -10.2799 -11.2734

JOB |

Energies

Energy Value Units
SCF Done: -1579.09062291 Eh
Zero-point correction 0.346075 Eh
Thermal correction to Energy 0.371735 Eh
Thermal correction to Enthalpy 0.372680 Eh
Thermal correction to Gibbs Free Energy 0.286318 Eh
Sum of electronic and zero-point Energies -1578.744548 Eh
Sum of electronic and thermal Energies -1578.718887 Eh
Sum of electronic and thermal Enthalpies -1578.717943 Eh
Sum of electronic and thermal Free Energies -1578.804305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0603 5.9802 2.8039 6.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7503 -160.5586 -148.9848 11.1656 10.1615 -4.2506

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