GENERAL INFO

Title: 000135482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68951
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: -1565.44779198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2212 0.6352 -3.3165 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1860 -131.6704 -133.7885 13.6424 -2.2329 -2.8272

JOB |

Energies

Energy Value Units
SCF Done: -1565.44773071 Eh
Zero-point correction 0.351245 Eh
Thermal correction to Energy 0.374590 Eh
Thermal correction to Enthalpy 0.375534 Eh
Thermal correction to Gibbs Free Energy 0.293286 Eh
Sum of electronic and zero-point Energies -1565.096486 Eh
Sum of electronic and thermal Energies -1565.073141 Eh
Sum of electronic and thermal Enthalpies -1565.072197 Eh
Sum of electronic and thermal Free Energies -1565.154444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4229 1.5638 2.9024 3.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9078 -134.3675 -134.2045 -12.5142 -0.4184 3.0227

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