GENERAL INFO

Title: 000068667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3 S 2
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: -1891.33538479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0163 -3.0050 2.2246 4.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2223 -168.4790 -170.2537 8.2752 -5.0934 7.1394

JOB |

Energies

Energy Value Units
SCF Done: -1891.33538806 Eh
Zero-point correction 0.437937 Eh
Thermal correction to Energy 0.464574 Eh
Thermal correction to Enthalpy 0.465518 Eh
Thermal correction to Gibbs Free Energy 0.379324 Eh
Sum of electronic and zero-point Energies -1890.897452 Eh
Sum of electronic and thermal Energies -1890.870814 Eh
Sum of electronic and thermal Enthalpies -1890.869870 Eh
Sum of electronic and thermal Free Energies -1890.956064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0432 -0.8370 -3.6204 4.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4721 -163.8671 -173.8390 -5.2121 -8.2680 0.5755

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