GENERAL INFO

Title: 000024494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1 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: -1795.07852599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3588 5.0046 -4.0153 7.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9833 -169.0178 -169.6330 9.1858 -5.0626 5.6103

JOB |

Energies

Energy Value Units
SCF Done: -1795.07835280 Eh
Zero-point correction 0.424972 Eh
Thermal correction to Energy 0.449413 Eh
Thermal correction to Enthalpy 0.450357 Eh
Thermal correction to Gibbs Free Energy 0.370556 Eh
Sum of electronic and zero-point Energies -1794.653381 Eh
Sum of electronic and thermal Energies -1794.628940 Eh
Sum of electronic and thermal Enthalpies -1794.627996 Eh
Sum of electronic and thermal Free Energies -1794.707797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8526 -4.4906 4.0563 7.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9717 -168.2728 -168.5650 -8.5851 4.6075 5.1947

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