GENERAL INFO

Title: 000151602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 3 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: -1637.09170580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8884 -1.4883 0.6530 4.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5113 -156.0419 -166.1789 -22.1049 -2.4844 15.7101

JOB |

Energies

Energy Value Units
SCF Done: -1637.09171274 Eh
Zero-point correction 0.383057 Eh
Thermal correction to Energy 0.410443 Eh
Thermal correction to Enthalpy 0.411387 Eh
Thermal correction to Gibbs Free Energy 0.322213 Eh
Sum of electronic and zero-point Energies -1636.708656 Eh
Sum of electronic and thermal Energies -1636.681269 Eh
Sum of electronic and thermal Enthalpies -1636.680325 Eh
Sum of electronic and thermal Free Energies -1636.769500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7406 1.3784 1.3687 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7782 -150.2847 -177.2641 -28.4402 -8.2133 -5.9508

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