GENERAL INFO

Title: 000060038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1964.85209231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6465 -7.2447 2.3903 8.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2749 -163.0961 -190.5298 -3.6053 -13.3627 -6.1473

JOB |

Energies

Energy Value Units
SCF Done: -1964.85208230 Eh
Zero-point correction 0.470926 Eh
Thermal correction to Energy 0.502178 Eh
Thermal correction to Enthalpy 0.503123 Eh
Thermal correction to Gibbs Free Energy 0.404472 Eh
Sum of electronic and zero-point Energies -1964.381156 Eh
Sum of electronic and thermal Energies -1964.349904 Eh
Sum of electronic and thermal Enthalpies -1964.348960 Eh
Sum of electronic and thermal Free Energies -1964.447610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 7.4061 -2.8220 8.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4819 -170.4077 -190.4082 -4.7658 1.8570 -13.3823

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