GENERAL INFO

Title: 000201001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1634.63063357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3950 -0.7587 -6.3859 7.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7395 -110.1489 -135.2231 -11.6931 -4.7467 0.5701

JOB |

Energies

Energy Value Units
SCF Done: -1634.63062416 Eh
Zero-point correction 0.257704 Eh
Thermal correction to Energy 0.280824 Eh
Thermal correction to Enthalpy 0.281768 Eh
Thermal correction to Gibbs Free Energy 0.201445 Eh
Sum of electronic and zero-point Energies -1634.372920 Eh
Sum of electronic and thermal Energies -1634.349800 Eh
Sum of electronic and thermal Enthalpies -1634.348856 Eh
Sum of electronic and thermal Free Energies -1634.429179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0987 0.2784 6.6185 7.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1901 -112.3820 -135.9874 12.9791 6.8111 1.6684

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