GENERAL INFO

Title: 000060037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 2 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: -1925.59517965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -3.9460 3.6662 6.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4309 -164.4990 -182.9253 18.2118 -7.8019 -3.0017

JOB |

Energies

Energy Value Units
SCF Done: -1925.59520843 Eh
Zero-point correction 0.443103 Eh
Thermal correction to Energy 0.472881 Eh
Thermal correction to Enthalpy 0.473825 Eh
Thermal correction to Gibbs Free Energy 0.378904 Eh
Sum of electronic and zero-point Energies -1925.152105 Eh
Sum of electronic and thermal Energies -1925.122327 Eh
Sum of electronic and thermal Enthalpies -1925.121383 Eh
Sum of electronic and thermal Free Energies -1925.216304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7688 5.5866 -3.6985 6.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0564 -144.7903 -182.0491 -5.4383 2.4363 -7.9462

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