GENERAL INFO

Title: 000168135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 1 O 6 P 1 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: -1754.98530419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4351 3.8122 1.5530 7.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1478 -139.6053 -157.2827 -3.1059 -10.9577 -9.1053

JOB |

Energies

Energy Value Units
SCF Done: -1754.98538609 Eh
Zero-point correction 0.387800 Eh
Thermal correction to Energy 0.415363 Eh
Thermal correction to Enthalpy 0.416308 Eh
Thermal correction to Gibbs Free Energy 0.326422 Eh
Sum of electronic and zero-point Energies -1754.597587 Eh
Sum of electronic and thermal Energies -1754.570023 Eh
Sum of electronic and thermal Enthalpies -1754.569079 Eh
Sum of electronic and thermal Free Energies -1754.658964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6229 3.1468 2.1424 7.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6225 -136.0710 -158.2051 -0.0733 -9.5581 -3.3709

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