GENERAL INFO

Title: 000216038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2S
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: -1378.98620342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6407 -2.9539 -0.9330 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9892 -150.5168 -147.4636 -2.6533 -2.1340 -2.4454

JOB |

Energies

Energy Value Units
SCF Done: -1378.98629991 Eh
Zero-point correction 0.404022 Eh
Thermal correction to Energy 0.428839 Eh
Thermal correction to Enthalpy 0.429783 Eh
Thermal correction to Gibbs Free Energy 0.344689 Eh
Sum of electronic and zero-point Energies -1378.582278 Eh
Sum of electronic and thermal Energies -1378.557461 Eh
Sum of electronic and thermal Enthalpies -1378.556517 Eh
Sum of electronic and thermal Free Energies -1378.641611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9404 -1.3397 -1.3583 3.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9310 -140.8784 -148.3383 -8.6553 -2.9872 -1.0821

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