GENERAL INFO

Title: 000058495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -920.937919858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9718 2.1341 -0.4597 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7802 -92.8282 -90.4944 -28.1940 9.6415 1.1807

JOB |

Energies

Energy Value Units
SCF Done: -920.937872572 Eh
Zero-point correction 0.296430 Eh
Thermal correction to Energy 0.313414 Eh
Thermal correction to Enthalpy 0.314358 Eh
Thermal correction to Gibbs Free Energy 0.247188 Eh
Sum of electronic and zero-point Energies -920.641443 Eh
Sum of electronic and thermal Energies -920.624459 Eh
Sum of electronic and thermal Enthalpies -920.623515 Eh
Sum of electronic and thermal Free Energies -920.690684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 -2.1480 0.3357 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6464 -93.9329 -90.1018 29.2341 -8.1633 0.7049

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