GENERAL INFO

Title: 000004570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 11 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: -1983.86251790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0507 -3.1717 3.7218 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5954 -150.0073 -165.0104 15.8325 31.4408 -6.4264

JOB |

Energies

Energy Value Units
SCF Done: -1983.86252731 Eh
Zero-point correction 0.223093 Eh
Thermal correction to Energy 0.247838 Eh
Thermal correction to Enthalpy 0.248782 Eh
Thermal correction to Gibbs Free Energy 0.168037 Eh
Sum of electronic and zero-point Energies -1983.639434 Eh
Sum of electronic and thermal Energies -1983.614689 Eh
Sum of electronic and thermal Enthalpies -1983.613745 Eh
Sum of electronic and thermal Free Energies -1983.694490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 4.6748 -1.7664 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4956 -144.1962 -146.7269 -12.7719 -10.0150 0.8437

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