GENERAL INFO

Title: 000040162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3 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: -1031.81736741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0474 -1.9072 0.5344 4.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0715 -96.3572 -102.0671 -10.0403 1.9330 1.3358

JOB |

Energies

Energy Value Units
SCF Done: -1031.81735901 Eh
Zero-point correction 0.274078 Eh
Thermal correction to Energy 0.293165 Eh
Thermal correction to Enthalpy 0.294109 Eh
Thermal correction to Gibbs Free Energy 0.224623 Eh
Sum of electronic and zero-point Energies -1031.543281 Eh
Sum of electronic and thermal Energies -1031.524194 Eh
Sum of electronic and thermal Enthalpies -1031.523250 Eh
Sum of electronic and thermal Free Energies -1031.592736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1632 -1.6664 -0.4407 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1993 -94.9451 -101.9387 10.5261 1.6760 -1.3536

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