GENERAL INFO

Title: 000150855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 10 P 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: -1949.31792223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0497 0.5479 -0.8489 3.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7031 -127.4877 -172.4180 -16.2180 9.6236 -20.4329

JOB |

Energies

Energy Value Units
SCF Done: -1949.31811145 Eh
Zero-point correction 0.271740 Eh
Thermal correction to Energy 0.296729 Eh
Thermal correction to Enthalpy 0.297674 Eh
Thermal correction to Gibbs Free Energy 0.217586 Eh
Sum of electronic and zero-point Energies -1949.046372 Eh
Sum of electronic and thermal Energies -1949.021382 Eh
Sum of electronic and thermal Enthalpies -1949.020438 Eh
Sum of electronic and thermal Free Energies -1949.100525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8425 -0.5852 1.3802 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1338 -141.7373 -169.5258 22.9324 18.0064 16.7406

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