GENERAL INFO

Title: 000208168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 2 O 5 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: -1655.42673187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4987 1.4840 3.4490 5.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1309 -151.5480 -132.3749 4.7462 3.4340 6.4045

JOB |

Energies

Energy Value Units
SCF Done: -1655.42670453 Eh
Zero-point correction 0.325873 Eh
Thermal correction to Energy 0.349987 Eh
Thermal correction to Enthalpy 0.350932 Eh
Thermal correction to Gibbs Free Energy 0.266654 Eh
Sum of electronic and zero-point Energies -1655.100832 Eh
Sum of electronic and thermal Energies -1655.076717 Eh
Sum of electronic and thermal Enthalpies -1655.075773 Eh
Sum of electronic and thermal Free Energies -1655.160050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5785 1.6194 3.2792 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5771 -150.1866 -133.3134 4.3170 0.5589 7.9408

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