GENERAL INFO

Title: 000000990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2384
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: -2719.97650685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1613 -9.4244 0.9142 11.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7133 -226.3069 -206.0558 28.8786 -14.0185 -2.6357

JOB |

Energies

Energy Value Units
SCF Done: -2719.97650790 Eh
Zero-point correction 0.297705 Eh
Thermal correction to Energy 0.329662 Eh
Thermal correction to Enthalpy 0.330606 Eh
Thermal correction to Gibbs Free Energy 0.232637 Eh
Sum of electronic and zero-point Energies -2719.678803 Eh
Sum of electronic and thermal Energies -2719.646846 Eh
Sum of electronic and thermal Enthalpies -2719.645901 Eh
Sum of electronic and thermal Free Energies -2719.743871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4393 9.2436 -0.8423 11.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3419 -221.0490 -205.9193 -23.7384 13.1139 -3.8078

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