GENERAL INFO

Title: 000207873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 5 P 1 S 2
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: -2075.22659062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5904 2.3031 3.8782 7.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7456 -138.5968 -162.7412 -11.8266 -20.9111 -3.0125

JOB |

Energies

Energy Value Units
SCF Done: -2075.22663305 Eh
Zero-point correction 0.338655 Eh
Thermal correction to Energy 0.366626 Eh
Thermal correction to Enthalpy 0.367571 Eh
Thermal correction to Gibbs Free Energy 0.276585 Eh
Sum of electronic and zero-point Energies -2074.887978 Eh
Sum of electronic and thermal Energies -2074.860007 Eh
Sum of electronic and thermal Enthalpies -2074.859062 Eh
Sum of electronic and thermal Free Energies -2074.950048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7242 -1.9895 3.8216 7.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6786 -137.7671 -162.8371 -10.8043 22.3240 1.7034

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