GENERAL INFO

Title: 000170963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 O 10 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: -2112.70752707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3793 -1.7730 -3.4319 5.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1142 -146.5340 -169.5956 -2.4158 -10.2679 15.3289

JOB |

Energies

Energy Value Units
SCF Done: -2112.70758690 Eh
Zero-point correction 0.272959 Eh
Thermal correction to Energy 0.301214 Eh
Thermal correction to Enthalpy 0.302158 Eh
Thermal correction to Gibbs Free Energy 0.212183 Eh
Sum of electronic and zero-point Energies -2112.434628 Eh
Sum of electronic and thermal Energies -2112.406373 Eh
Sum of electronic and thermal Enthalpies -2112.405429 Eh
Sum of electronic and thermal Free Energies -2112.495403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9555 2.6227 3.2749 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6135 -152.5178 -168.6690 18.3232 13.9743 12.4642

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