GENERAL INFO

Title: 000062309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44423
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: -1398.36396216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7443 -0.6265 1.1932 3.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5362 -148.9557 -151.6513 -15.2478 -3.8496 -0.1967

JOB |

Energies

Energy Value Units
SCF Done: -1398.36399521 Eh
Zero-point correction 0.445044 Eh
Thermal correction to Energy 0.470174 Eh
Thermal correction to Enthalpy 0.471118 Eh
Thermal correction to Gibbs Free Energy 0.384835 Eh
Sum of electronic and zero-point Energies -1397.918951 Eh
Sum of electronic and thermal Energies -1397.893821 Eh
Sum of electronic and thermal Enthalpies -1397.892877 Eh
Sum of electronic and thermal Free Energies -1397.979161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6779 -1.1668 0.9749 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2714 -146.5877 -151.3892 -10.5903 -5.9385 1.1388

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