GENERAL INFO

Title: 000205846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14NO6PS
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: -1595.50347481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8628 3.3683 1.5426 3.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7108 -110.9903 -129.2707 -7.5153 -3.5521 -2.5616

JOB |

Energies

Energy Value Units
SCF Done: -1595.50325764 Eh
Zero-point correction 0.231931 Eh
Thermal correction to Energy 0.253622 Eh
Thermal correction to Enthalpy 0.254566 Eh
Thermal correction to Gibbs Free Energy 0.176956 Eh
Sum of electronic and zero-point Energies -1595.271326 Eh
Sum of electronic and thermal Energies -1595.249635 Eh
Sum of electronic and thermal Enthalpies -1595.248691 Eh
Sum of electronic and thermal Free Energies -1595.326301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2041 3.6241 -1.1332 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9072 -109.9396 -127.9879 12.6835 -4.2933 3.6522

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