GENERAL INFO

Title: 000148953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2070.81048239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7052 1.0562 5.6902 5.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7292 -179.1556 -182.2635 16.9575 5.8612 -15.3427

JOB |

Energies

Energy Value Units
SCF Done: -2070.81046547 Eh
Zero-point correction 0.357223 Eh
Thermal correction to Energy 0.386315 Eh
Thermal correction to Enthalpy 0.387259 Eh
Thermal correction to Gibbs Free Energy 0.294243 Eh
Sum of electronic and zero-point Energies -2070.453243 Eh
Sum of electronic and thermal Energies -2070.424150 Eh
Sum of electronic and thermal Enthalpies -2070.423206 Eh
Sum of electronic and thermal Free Energies -2070.516222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 1.4459 5.5559 5.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3181 -179.0972 -179.8606 -4.8310 6.6683 -13.0581

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