GENERAL INFO

Title: 000196390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 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: -1392.84890252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7055 -2.0429 2.0292 3.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9046 -119.4444 -108.8534 3.7960 30.9642 2.9878

JOB |

Energies

Energy Value Units
SCF Done: -1392.84889890 Eh
Zero-point correction 0.278082 Eh
Thermal correction to Energy 0.297510 Eh
Thermal correction to Enthalpy 0.298454 Eh
Thermal correction to Gibbs Free Energy 0.224564 Eh
Sum of electronic and zero-point Energies -1392.570817 Eh
Sum of electronic and thermal Energies -1392.551389 Eh
Sum of electronic and thermal Enthalpies -1392.550445 Eh
Sum of electronic and thermal Free Energies -1392.624335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8218 2.0497 1.9180 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0669 -120.2464 -106.5472 2.2211 -30.6167 -1.5086

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