GENERAL INFO

Title: 000121582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 4 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: -1582.02425093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3397 -5.4561 -1.6665 6.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2903 -162.7888 -169.2381 33.8587 13.8928 1.0321

JOB |

Energies

Energy Value Units
SCF Done: -1582.02430061 Eh
Zero-point correction 0.380545 Eh
Thermal correction to Energy 0.407559 Eh
Thermal correction to Enthalpy 0.408504 Eh
Thermal correction to Gibbs Free Energy 0.320382 Eh
Sum of electronic and zero-point Energies -1581.643755 Eh
Sum of electronic and thermal Energies -1581.616741 Eh
Sum of electronic and thermal Enthalpies -1581.615797 Eh
Sum of electronic and thermal Free Energies -1581.703919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8921 5.7432 -1.2013 6.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6558 -166.8493 -169.2342 35.0288 -10.6244 -0.0409

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