GENERAL INFO

Title: 000037607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: -1267.92579742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6905 -2.0852 -0.2691 2.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2902 -142.4932 -142.4965 -2.4758 -0.3216 -6.1481

JOB |

Energies

Energy Value Units
SCF Done: -1267.92576444 Eh
Zero-point correction 0.426071 Eh
Thermal correction to Energy 0.448546 Eh
Thermal correction to Enthalpy 0.449490 Eh
Thermal correction to Gibbs Free Energy 0.373324 Eh
Sum of electronic and zero-point Energies -1267.499694 Eh
Sum of electronic and thermal Energies -1267.477218 Eh
Sum of electronic and thermal Enthalpies -1267.476274 Eh
Sum of electronic and thermal Free Energies -1267.552440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 -2.1923 0.0076 2.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5740 -144.3270 -140.7602 1.3096 1.1544 5.5609

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