GENERAL INFO

Title: 000276218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2S
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: -1490.80660141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7521 2.5277 -0.6836 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9097 -160.9357 -147.5998 -13.0730 3.4420 5.6588

JOB |

Energies

Energy Value Units
SCF Done: -1490.80655812 Eh
Zero-point correction 0.376853 Eh
Thermal correction to Energy 0.401135 Eh
Thermal correction to Enthalpy 0.402079 Eh
Thermal correction to Gibbs Free Energy 0.320259 Eh
Sum of electronic and zero-point Energies -1490.429705 Eh
Sum of electronic and thermal Energies -1490.405423 Eh
Sum of electronic and thermal Enthalpies -1490.404479 Eh
Sum of electronic and thermal Free Energies -1490.486299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8381 2.2351 -1.2459 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2619 -156.1499 -151.1601 -10.8767 7.0395 8.0230

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