GENERAL INFO

Title: 000010214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 13 P 2 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: -2719.96764210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3498 -3.4945 4.3558 8.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5429 -187.8850 -216.4084 -14.6790 7.5298 6.1033

JOB |

Energies

Energy Value Units
SCF Done: -2719.96771502 Eh
Zero-point correction 0.297032 Eh
Thermal correction to Energy 0.330014 Eh
Thermal correction to Enthalpy 0.330958 Eh
Thermal correction to Gibbs Free Energy 0.227216 Eh
Sum of electronic and zero-point Energies -2719.670683 Eh
Sum of electronic and thermal Energies -2719.637701 Eh
Sum of electronic and thermal Enthalpies -2719.636757 Eh
Sum of electronic and thermal Free Energies -2719.740499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2449 -0.2202 1.8672 8.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7403 -176.2642 -208.2848 -3.5226 -9.2452 -3.4635

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