GENERAL INFO

Title: 000048196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 O 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: -919.720679526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4507 0.3144 1.6557 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9917 -82.7183 -94.5836 5.8282 -6.2686 6.0500

JOB |

Energies

Energy Value Units
SCF Done: -919.720642483 Eh
Zero-point correction 0.273039 Eh
Thermal correction to Energy 0.290088 Eh
Thermal correction to Enthalpy 0.291033 Eh
Thermal correction to Gibbs Free Energy 0.227297 Eh
Sum of electronic and zero-point Energies -919.447604 Eh
Sum of electronic and thermal Energies -919.430554 Eh
Sum of electronic and thermal Enthalpies -919.429610 Eh
Sum of electronic and thermal Free Energies -919.493346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5138 -0.2287 -1.5730 2.9742

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0254 -83.2556 -93.9464 -6.3924 6.4488 6.3221

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