GENERAL INFO

Title: 000062296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1398.37446548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4757 3.9761 -0.7770 4.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9754 -162.7193 -151.1192 -14.0060 -3.9173 0.6650

JOB |

Energies

Energy Value Units
SCF Done: -1398.37447249 Eh
Zero-point correction 0.444957 Eh
Thermal correction to Energy 0.470263 Eh
Thermal correction to Enthalpy 0.471207 Eh
Thermal correction to Gibbs Free Energy 0.385872 Eh
Sum of electronic and zero-point Energies -1397.929515 Eh
Sum of electronic and thermal Energies -1397.904210 Eh
Sum of electronic and thermal Enthalpies -1397.903266 Eh
Sum of electronic and thermal Free Energies -1397.988601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 3.9575 0.8090 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8915 -162.6090 -151.2286 14.7649 -3.6713 -0.3734

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