GENERAL INFO

Title: 000266680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO6S
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: -1448.67439674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0299 3.9478 2.8729 7.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1557 -139.8857 -141.7315 2.1446 -5.3016 -10.8873

JOB |

Energies

Energy Value Units
SCF Done: -1448.67437303 Eh
Zero-point correction 0.338914 Eh
Thermal correction to Energy 0.362075 Eh
Thermal correction to Enthalpy 0.363019 Eh
Thermal correction to Gibbs Free Energy 0.284403 Eh
Sum of electronic and zero-point Energies -1448.335459 Eh
Sum of electronic and thermal Energies -1448.312298 Eh
Sum of electronic and thermal Enthalpies -1448.311354 Eh
Sum of electronic and thermal Free Energies -1448.389970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7625 4.6355 -2.3460 7.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7866 -141.6212 -139.4913 1.3300 -6.1732 10.0760

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