GENERAL INFO

Title: 000068833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1924.20818682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1165 3.4998 -2.6070 5.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8806 -171.7205 -171.1016 -12.0967 1.2736 -3.2104

JOB |

Energies

Energy Value Units
SCF Done: -1924.20825002 Eh
Zero-point correction 0.422904 Eh
Thermal correction to Energy 0.449239 Eh
Thermal correction to Enthalpy 0.450183 Eh
Thermal correction to Gibbs Free Energy 0.364851 Eh
Sum of electronic and zero-point Energies -1923.785346 Eh
Sum of electronic and thermal Energies -1923.759011 Eh
Sum of electronic and thermal Enthalpies -1923.758067 Eh
Sum of electronic and thermal Free Energies -1923.843399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1411 -4.3242 2.7262 5.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4408 -176.1574 -172.0625 17.4676 -4.0629 -1.3621

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