GENERAL INFO

Title: 000261060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2S
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: -878.104228106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9140 -1.5619 -4.9100 5.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7414 -80.5254 -81.5166 3.9396 1.9861 -2.1573

JOB |

Energies

Energy Value Units
SCF Done: -878.104270913 Eh
Zero-point correction 0.212435 Eh
Thermal correction to Energy 0.227365 Eh
Thermal correction to Enthalpy 0.228309 Eh
Thermal correction to Gibbs Free Energy 0.170507 Eh
Sum of electronic and zero-point Energies -877.891836 Eh
Sum of electronic and thermal Energies -877.876906 Eh
Sum of electronic and thermal Enthalpies -877.875962 Eh
Sum of electronic and thermal Free Energies -877.933764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5683 3.9047 -3.1106 5.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5928 -81.7587 -80.6907 0.5548 0.3037 1.2041

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