GENERAL INFO

Title: 000134946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1320.84386757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4837 -0.0579 -0.1677 1.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6159 -132.9755 -150.0169 1.7616 -5.3801 1.7984

JOB |

Energies

Energy Value Units
SCF Done: -1320.84381773 Eh
Zero-point correction 0.394299 Eh
Thermal correction to Energy 0.416908 Eh
Thermal correction to Enthalpy 0.417852 Eh
Thermal correction to Gibbs Free Energy 0.341845 Eh
Sum of electronic and zero-point Energies -1320.449519 Eh
Sum of electronic and thermal Energies -1320.426910 Eh
Sum of electronic and thermal Enthalpies -1320.425966 Eh
Sum of electronic and thermal Free Energies -1320.501973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 0.7929 0.0007 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0843 -135.5143 -151.2606 -3.9033 4.2142 1.5976

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