GENERAL INFO

Title: 000105082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 7 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: -1657.84784578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7250 0.0932 -3.8153 5.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8463 -178.6144 -172.0983 8.4279 -13.4644 7.4124

JOB |

Energies

Energy Value Units
SCF Done: -1657.84786487 Eh
Zero-point correction 0.414575 Eh
Thermal correction to Energy 0.444300 Eh
Thermal correction to Enthalpy 0.445244 Eh
Thermal correction to Gibbs Free Energy 0.352968 Eh
Sum of electronic and zero-point Energies -1657.433290 Eh
Sum of electronic and thermal Energies -1657.403565 Eh
Sum of electronic and thermal Enthalpies -1657.402621 Eh
Sum of electronic and thermal Free Energies -1657.494897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7508 -0.0227 3.7909 5.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6975 -178.3384 -171.2236 -8.7264 13.5279 7.8233

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