GENERAL INFO

Title: 000005451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 6 O 13 P 3 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: -3194.55149905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1159 -1.0557 2.6453 6.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8478 -213.3477 -253.9130 -2.7404 8.7884 21.2908

JOB |

Energies

Energy Value Units
SCF Done: -3194.55165759 Eh
Zero-point correction 0.363373 Eh
Thermal correction to Energy 0.399256 Eh
Thermal correction to Enthalpy 0.400200 Eh
Thermal correction to Gibbs Free Energy 0.295653 Eh
Sum of electronic and zero-point Energies -3194.188284 Eh
Sum of electronic and thermal Energies -3194.152401 Eh
Sum of electronic and thermal Enthalpies -3194.151457 Eh
Sum of electronic and thermal Free Energies -3194.256005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1567 -0.4326 2.7262 6.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.1843 -218.9035 -248.5541 4.2358 11.8005 23.3971

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