GENERAL INFO

Title: 000016181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -960.179176714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0497 -1.0686 -0.6950 2.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7462 -95.8895 -98.8278 0.3928 1.4850 -0.5406

JOB |

Energies

Energy Value Units
SCF Done: -960.179094777 Eh
Zero-point correction 0.324134 Eh
Thermal correction to Energy 0.342725 Eh
Thermal correction to Enthalpy 0.343670 Eh
Thermal correction to Gibbs Free Energy 0.275397 Eh
Sum of electronic and zero-point Energies -959.854960 Eh
Sum of electronic and thermal Energies -959.836369 Eh
Sum of electronic and thermal Enthalpies -959.835425 Eh
Sum of electronic and thermal Free Energies -959.903698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8075 1.4624 0.6463 2.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0219 -95.8529 -99.0196 1.1104 -1.1977 -1.2752

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