GENERAL INFO

Title: 000032248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1412.01299312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9307 0.3575 -0.3966 3.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0883 -144.9901 -157.5203 14.9314 -2.5336 5.7135

JOB |

Energies

Energy Value Units
SCF Done: -1412.01299932 Eh
Zero-point correction 0.389237 Eh
Thermal correction to Energy 0.413379 Eh
Thermal correction to Enthalpy 0.414323 Eh
Thermal correction to Gibbs Free Energy 0.332316 Eh
Sum of electronic and zero-point Energies -1411.623762 Eh
Sum of electronic and thermal Energies -1411.599620 Eh
Sum of electronic and thermal Enthalpies -1411.598676 Eh
Sum of electronic and thermal Free Energies -1411.680683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8483 -0.7805 0.5626 3.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0491 -140.1075 -158.8617 -12.7214 5.2603 2.3534

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