GENERAL INFO

Title: 000032890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1 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: -1413.15909596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7560 -2.9588 0.1994 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3189 -148.2483 -161.5166 -1.0242 -0.5068 -4.8720

JOB |

Energies

Energy Value Units
SCF Done: -1413.15905697 Eh
Zero-point correction 0.409936 Eh
Thermal correction to Energy 0.434136 Eh
Thermal correction to Enthalpy 0.435080 Eh
Thermal correction to Gibbs Free Energy 0.354875 Eh
Sum of electronic and zero-point Energies -1412.749121 Eh
Sum of electronic and thermal Energies -1412.724921 Eh
Sum of electronic and thermal Enthalpies -1412.723977 Eh
Sum of electronic and thermal Free Energies -1412.804182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 2.5087 -0.2210 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5407 -147.3513 -161.4554 2.1789 1.9611 -4.4168

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