GENERAL INFO

Title: 000196358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 8 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: -1682.45674725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0982 -1.4469 -4.9445 6.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9583 -129.6530 -123.8133 -13.8599 -0.4957 2.9723

JOB |

Energies

Energy Value Units
SCF Done: -1682.45667920 Eh
Zero-point correction 0.198658 Eh
Thermal correction to Energy 0.220391 Eh
Thermal correction to Enthalpy 0.221335 Eh
Thermal correction to Gibbs Free Energy 0.144389 Eh
Sum of electronic and zero-point Energies -1682.258021 Eh
Sum of electronic and thermal Energies -1682.236289 Eh
Sum of electronic and thermal Enthalpies -1682.235344 Eh
Sum of electronic and thermal Free Energies -1682.312291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3205 1.6735 -4.6770 6.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1994 -128.7979 -125.2841 -11.7180 -6.1039 -1.5396

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