GENERAL INFO

Title: 000112754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 3 O 2 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: -1220.62038710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 0.6281 4.1000 4.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3615 -110.9878 -131.8379 3.1690 21.0462 -10.4891

JOB |

Energies

Energy Value Units
SCF Done: -1220.62031358 Eh
Zero-point correction 0.348251 Eh
Thermal correction to Energy 0.371327 Eh
Thermal correction to Enthalpy 0.372272 Eh
Thermal correction to Gibbs Free Energy 0.293387 Eh
Sum of electronic and zero-point Energies -1220.272063 Eh
Sum of electronic and thermal Energies -1220.248986 Eh
Sum of electronic and thermal Enthalpies -1220.248042 Eh
Sum of electronic and thermal Free Energies -1220.326926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5473 0.5908 -4.0116 4.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0730 -110.7431 -128.5462 -3.3810 20.2715 10.0989

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