GENERAL INFO

Title: 000000797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 O 8 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: -1549.35791571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1336 6.7273 -0.6969 13.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2495 -144.0044 -149.1995 -25.3190 -23.5790 -2.8236

JOB |

Energies

Energy Value Units
SCF Done: -1549.35788763 Eh
Zero-point correction 0.252779 Eh
Thermal correction to Energy 0.274691 Eh
Thermal correction to Enthalpy 0.275636 Eh
Thermal correction to Gibbs Free Energy 0.199377 Eh
Sum of electronic and zero-point Energies -1549.105109 Eh
Sum of electronic and thermal Energies -1549.083196 Eh
Sum of electronic and thermal Enthalpies -1549.082252 Eh
Sum of electronic and thermal Free Energies -1549.158510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4173 7.7343 -1.6768 13.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3778 -147.6611 -147.1964 -30.3984 -19.4132 -3.7744

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