GENERAL INFO

Title: 000033317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21960
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: -1267.94938784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4792 0.7550 2.0732 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6075 -131.1082 -148.6791 0.1339 1.1655 -3.4208

JOB |

Energies

Energy Value Units
SCF Done: -1267.94932731 Eh
Zero-point correction 0.422944 Eh
Thermal correction to Energy 0.446584 Eh
Thermal correction to Enthalpy 0.447529 Eh
Thermal correction to Gibbs Free Energy 0.368547 Eh
Sum of electronic and zero-point Energies -1267.526383 Eh
Sum of electronic and thermal Energies -1267.502743 Eh
Sum of electronic and thermal Enthalpies -1267.501799 Eh
Sum of electronic and thermal Free Energies -1267.580781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4700 0.5758 2.1313 2.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5473 -130.7361 -148.6659 -1.3633 0.9447 -1.2738

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