GENERAL INFO

Title: 000159893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96477
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: -1413.11263003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0343 2.9441 3.9732 6.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4392 -148.4034 -160.2968 -16.7385 -4.9001 -1.6767

JOB |

Energies

Energy Value Units
SCF Done: -1413.11276906 Eh
Zero-point correction 0.412705 Eh
Thermal correction to Energy 0.435693 Eh
Thermal correction to Enthalpy 0.436637 Eh
Thermal correction to Gibbs Free Energy 0.359304 Eh
Sum of electronic and zero-point Energies -1412.700064 Eh
Sum of electronic and thermal Energies -1412.677076 Eh
Sum of electronic and thermal Enthalpies -1412.676132 Eh
Sum of electronic and thermal Free Energies -1412.753465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4072 -2.9730 3.5302 6.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9377 -145.6820 -158.7529 -15.6388 2.6690 1.9297

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