GENERAL INFO

Title: 000086006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 1 O 4 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1926.29854064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1036 6.1401 5.4105 8.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4058 -122.0673 -180.7663 -18.3874 -8.4664 -6.8955

JOB |

Energies

Energy Value Units
SCF Done: -1926.29853027 Eh
Zero-point correction 0.402190 Eh
Thermal correction to Energy 0.430478 Eh
Thermal correction to Enthalpy 0.431422 Eh
Thermal correction to Gibbs Free Energy 0.339452 Eh
Sum of electronic and zero-point Energies -1925.896340 Eh
Sum of electronic and thermal Energies -1925.868052 Eh
Sum of electronic and thermal Enthalpies -1925.867108 Eh
Sum of electronic and thermal Free Energies -1925.959079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5180 -7.2533 -3.6554 8.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7928 -128.5200 -178.7349 10.1711 2.7619 -16.3086

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