GENERAL INFO

Title: 000270120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4S
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: -1583.24792757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5603 -5.3144 -0.6405 6.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6365 -172.1737 -166.4729 19.0987 -12.8655 7.5735

JOB |

Energies

Energy Value Units
SCF Done: -1583.24790988 Eh
Zero-point correction 0.407943 Eh
Thermal correction to Energy 0.432974 Eh
Thermal correction to Enthalpy 0.433918 Eh
Thermal correction to Gibbs Free Energy 0.349006 Eh
Sum of electronic and zero-point Energies -1582.839967 Eh
Sum of electronic and thermal Energies -1582.814936 Eh
Sum of electronic and thermal Enthalpies -1582.813992 Eh
Sum of electronic and thermal Free Energies -1582.898904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2451 -5.3571 1.4503 6.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1782 -177.5976 -164.3870 -18.5214 -10.3239 -5.5148

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