GENERAL INFO

Title: 000132203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 3 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: -1601.52107584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 1.6891 -0.5468 1.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4592 -159.0981 -174.2652 26.8192 7.3152 -1.7768

JOB |

Energies

Energy Value Units
SCF Done: -1601.52108362 Eh
Zero-point correction 0.426548 Eh
Thermal correction to Energy 0.453056 Eh
Thermal correction to Enthalpy 0.454001 Eh
Thermal correction to Gibbs Free Energy 0.366952 Eh
Sum of electronic and zero-point Energies -1601.094536 Eh
Sum of electronic and thermal Energies -1601.068027 Eh
Sum of electronic and thermal Enthalpies -1601.067083 Eh
Sum of electronic and thermal Free Energies -1601.154131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7110 1.6457 -0.6200 1.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2005 -161.0895 -174.2666 28.5396 6.5047 -3.0688

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