GENERAL INFO

Title: 000131929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 3 O 6 P 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: -1306.96601348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5047 -0.7344 -2.7492 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1201 -117.3803 -127.7917 10.5587 21.4087 -3.2710

JOB |

Energies

Energy Value Units
SCF Done: -1306.96601755 Eh
Zero-point correction 0.242842 Eh
Thermal correction to Energy 0.263857 Eh
Thermal correction to Enthalpy 0.264802 Eh
Thermal correction to Gibbs Free Energy 0.193208 Eh
Sum of electronic and zero-point Energies -1306.723176 Eh
Sum of electronic and thermal Energies -1306.702160 Eh
Sum of electronic and thermal Enthalpies -1306.701216 Eh
Sum of electronic and thermal Free Energies -1306.772810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6429 0.0465 -2.7172 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5233 -118.3768 -129.6944 4.0495 -19.9523 5.2860

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