GENERAL INFO

Title: 000196324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 9 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: -1914.36854194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6007 -0.7304 2.6231 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7609 -157.4654 -149.6199 -3.1449 22.4057 10.0897

JOB |

Energies

Energy Value Units
SCF Done: -1914.36840991 Eh
Zero-point correction 0.269513 Eh
Thermal correction to Energy 0.293434 Eh
Thermal correction to Enthalpy 0.294378 Eh
Thermal correction to Gibbs Free Energy 0.215474 Eh
Sum of electronic and zero-point Energies -1914.098897 Eh
Sum of electronic and thermal Energies -1914.074976 Eh
Sum of electronic and thermal Enthalpies -1914.074032 Eh
Sum of electronic and thermal Free Energies -1914.152936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7861 -0.3597 2.6509 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4606 -156.2307 -151.0224 0.3348 24.0558 0.6188

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