GENERAL INFO

Title: 000014337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -958.993522623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4405 1.9205 0.0446 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7910 -92.3542 -94.9629 3.1181 1.0922 0.9665

JOB |

Energies

Energy Value Units
SCF Done: -958.993501401 Eh
Zero-point correction 0.305683 Eh
Thermal correction to Energy 0.322059 Eh
Thermal correction to Enthalpy 0.323003 Eh
Thermal correction to Gibbs Free Energy 0.260354 Eh
Sum of electronic and zero-point Energies -958.687819 Eh
Sum of electronic and thermal Energies -958.671442 Eh
Sum of electronic and thermal Enthalpies -958.670498 Eh
Sum of electronic and thermal Free Energies -958.733147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3961 1.9475 0.1556 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2897 -92.1393 -95.0766 -3.7326 0.7284 -0.5886

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