GENERAL INFO

Title: 000248721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2S
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: -1523.99411206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 -2.0928 -1.4475 2.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6503 -155.5366 -163.2011 9.3431 -1.7526 2.3389

JOB |

Energies

Energy Value Units
SCF Done: -1523.99406373 Eh
Zero-point correction 0.378060 Eh
Thermal correction to Energy 0.401942 Eh
Thermal correction to Enthalpy 0.402886 Eh
Thermal correction to Gibbs Free Energy 0.319900 Eh
Sum of electronic and zero-point Energies -1523.616003 Eh
Sum of electronic and thermal Energies -1523.592122 Eh
Sum of electronic and thermal Enthalpies -1523.591177 Eh
Sum of electronic and thermal Free Energies -1523.674163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7396 2.1025 1.4903 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4097 -156.5027 -163.1772 -9.8233 1.5223 2.0039

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