GENERAL INFO

Title: 000275979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO2S
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: -1531.23028394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9405 2.0193 0.7414 2.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3370 -156.4265 -166.2226 -10.6869 -3.7337 1.9434

JOB |

Energies

Energy Value Units
SCF Done: -1531.23020367 Eh
Zero-point correction 0.424922 Eh
Thermal correction to Energy 0.452351 Eh
Thermal correction to Enthalpy 0.453295 Eh
Thermal correction to Gibbs Free Energy 0.362968 Eh
Sum of electronic and zero-point Energies -1530.805282 Eh
Sum of electronic and thermal Energies -1530.777853 Eh
Sum of electronic and thermal Enthalpies -1530.776909 Eh
Sum of electronic and thermal Free Energies -1530.867236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7907 -1.4540 0.4386 2.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0805 -148.6405 -166.8484 -2.6779 1.5292 0.9231

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