GENERAL INFO

Title: 000262729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168206
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: -878.304450103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5644 1.0032 3.7363 4.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6544 -76.9623 -76.7714 2.7093 9.3206 -0.7750

JOB |

Energies

Energy Value Units
SCF Done: -878.304424082 Eh
Zero-point correction 0.213208 Eh
Thermal correction to Energy 0.227811 Eh
Thermal correction to Enthalpy 0.228755 Eh
Thermal correction to Gibbs Free Energy 0.171585 Eh
Sum of electronic and zero-point Energies -878.091216 Eh
Sum of electronic and thermal Energies -878.076613 Eh
Sum of electronic and thermal Enthalpies -878.075669 Eh
Sum of electronic and thermal Free Energies -878.132839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9235 2.4452 -2.7813 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7733 -73.8135 -77.0682 -7.6130 5.2956 -0.8149

Report data Creative Commons License
This HTML file Creative Commons License