GENERAL INFO

Title: 000267321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO8S
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: -1677.70337323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 1.3747 -1.5329 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1780 -158.2093 -150.2513 -7.7226 10.8718 0.1864

JOB |

Energies

Energy Value Units
SCF Done: -1677.70324247 Eh
Zero-point correction 0.401970 Eh
Thermal correction to Energy 0.432842 Eh
Thermal correction to Enthalpy 0.433786 Eh
Thermal correction to Gibbs Free Energy 0.334149 Eh
Sum of electronic and zero-point Energies -1677.301272 Eh
Sum of electronic and thermal Energies -1677.270401 Eh
Sum of electronic and thermal Enthalpies -1677.269457 Eh
Sum of electronic and thermal Free Energies -1677.369093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0401 1.7005 -0.4780 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0278 -159.8378 -153.2090 -13.6095 6.5867 -1.3367

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