GENERAL INFO

Title: 000159480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 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: -1704.96593366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 1.1421 -3.6642 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0807 -110.2533 -136.4793 -25.1598 -18.2224 -13.4528

JOB |

Energies

Energy Value Units
SCF Done: -1704.96594569 Eh
Zero-point correction 0.247527 Eh
Thermal correction to Energy 0.268087 Eh
Thermal correction to Enthalpy 0.269032 Eh
Thermal correction to Gibbs Free Energy 0.197200 Eh
Sum of electronic and zero-point Energies -1704.718418 Eh
Sum of electronic and thermal Energies -1704.697858 Eh
Sum of electronic and thermal Enthalpies -1704.696914 Eh
Sum of electronic and thermal Free Energies -1704.768746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3528 1.0159 3.8162 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8575 -118.3139 -131.0380 31.5112 -14.6941 13.5076

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