GENERAL INFO

Title: 000118882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 N 2 O 6 P 2 S 2
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: -2395.34947200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0464 1.8985 0.0780 1.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3475 -152.4637 -157.8201 0.8366 -8.0042 0.5613

JOB |

Energies

Energy Value Units
SCF Done: -2395.34943624 Eh
Zero-point correction 0.349325 Eh
Thermal correction to Energy 0.378659 Eh
Thermal correction to Enthalpy 0.379604 Eh
Thermal correction to Gibbs Free Energy 0.282225 Eh
Sum of electronic and zero-point Energies -2395.000111 Eh
Sum of electronic and thermal Energies -2394.970777 Eh
Sum of electronic and thermal Enthalpies -2394.969833 Eh
Sum of electronic and thermal Free Energies -2395.067211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 0.2684 1.8811 1.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0045 -157.0652 -153.4770 5.2076 -1.1983 0.7903

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