GENERAL INFO

Title: 000116615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1340.71167222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4089 0.9472 -1.7865 8.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0090 -150.4663 -145.3983 5.0192 -13.3830 -4.3964

JOB |

Energies

Energy Value Units
SCF Done: -1340.71157131 Eh
Zero-point correction 0.380959 Eh
Thermal correction to Energy 0.405973 Eh
Thermal correction to Enthalpy 0.406917 Eh
Thermal correction to Gibbs Free Energy 0.318918 Eh
Sum of electronic and zero-point Energies -1340.330613 Eh
Sum of electronic and thermal Energies -1340.305598 Eh
Sum of electronic and thermal Enthalpies -1340.304654 Eh
Sum of electronic and thermal Free Energies -1340.392653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3834 -1.8248 -1.0919 8.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3689 -146.4598 -149.7255 11.7486 10.1657 4.5300

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