GENERAL INFO

Title: 000087258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 1 O 4 P 1 S 3
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: -2124.70328200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5126 0.7488 1.3602 2.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0425 -118.6218 -123.6906 -5.4262 -4.7435 -1.5082

JOB |

Energies

Energy Value Units
SCF Done: -2124.70325490 Eh
Zero-point correction 0.167773 Eh
Thermal correction to Energy 0.185703 Eh
Thermal correction to Enthalpy 0.186647 Eh
Thermal correction to Gibbs Free Energy 0.119863 Eh
Sum of electronic and zero-point Energies -2124.535482 Eh
Sum of electronic and thermal Energies -2124.517552 Eh
Sum of electronic and thermal Enthalpies -2124.516608 Eh
Sum of electronic and thermal Free Energies -2124.583392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 0.9872 -1.2041 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3620 -119.3579 -122.6231 4.6838 -4.0874 1.5838

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