GENERAL INFO

Title: 000129711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 4 O 12 P 3
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: -2533.53336899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1221 19.1004 1.9163 19.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4712 -211.5532 -191.9307 -0.2756 1.5816 -27.8649

JOB |

Energies

Energy Value Units
SCF Done: -2533.53327708 Eh
Zero-point correction 0.290206 Eh
Thermal correction to Energy 0.319747 Eh
Thermal correction to Enthalpy 0.320691 Eh
Thermal correction to Gibbs Free Energy 0.229634 Eh
Sum of electronic and zero-point Energies -2533.243071 Eh
Sum of electronic and thermal Energies -2533.213530 Eh
Sum of electronic and thermal Enthalpies -2533.212586 Eh
Sum of electronic and thermal Free Energies -2533.303643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.0379 -1.1771 -5.5589 19.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4305 -199.8709 -180.8782 -5.0004 -15.1884 -9.2900

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