GENERAL INFO

Title: 000251747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2S2
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: -1812.41748343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9947 0.6900 6.1064 6.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4435 -157.3515 -179.5511 0.5203 -10.5723 -5.5829

JOB |

Energies

Energy Value Units
SCF Done: -1812.41754542 Eh
Zero-point correction 0.362040 Eh
Thermal correction to Energy 0.388189 Eh
Thermal correction to Enthalpy 0.389133 Eh
Thermal correction to Gibbs Free Energy 0.299901 Eh
Sum of electronic and zero-point Energies -1812.055505 Eh
Sum of electronic and thermal Energies -1812.029356 Eh
Sum of electronic and thermal Enthalpies -1812.028412 Eh
Sum of electronic and thermal Free Energies -1812.117645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0929 0.4657 -6.0786 6.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4188 -157.2573 -178.3581 3.6134 -10.7450 5.0443

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