GENERAL INFO

Title: 000209670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 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: -1565.35622359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4572 -0.9228 2.4288 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5678 -133.9676 -134.9607 7.1946 6.9216 2.5636

JOB |

Energies

Energy Value Units
SCF Done: -1565.35615133 Eh
Zero-point correction 0.351759 Eh
Thermal correction to Energy 0.373083 Eh
Thermal correction to Enthalpy 0.374027 Eh
Thermal correction to Gibbs Free Energy 0.299644 Eh
Sum of electronic and zero-point Energies -1565.004392 Eh
Sum of electronic and thermal Energies -1564.983068 Eh
Sum of electronic and thermal Enthalpies -1564.982124 Eh
Sum of electronic and thermal Free Energies -1565.056508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2974 1.2682 2.2941 2.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9516 -134.8474 -132.8340 6.4198 -7.2888 -2.1616

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