GENERAL INFO

Title: 000039696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1492.20156222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2883 2.9124 0.4127 2.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9796 -149.7701 -164.2755 9.2184 7.3628 -2.1122

JOB |

Energies

Energy Value Units
SCF Done: -1492.20158002 Eh
Zero-point correction 0.411424 Eh
Thermal correction to Energy 0.438095 Eh
Thermal correction to Enthalpy 0.439039 Eh
Thermal correction to Gibbs Free Energy 0.353082 Eh
Sum of electronic and zero-point Energies -1491.790156 Eh
Sum of electronic and thermal Energies -1491.763485 Eh
Sum of electronic and thermal Enthalpies -1491.762541 Eh
Sum of electronic and thermal Free Energies -1491.848498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1628 2.9235 -0.4036 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1973 -149.9090 -164.2686 -9.0515 7.1220 2.2199

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