GENERAL INFO

Title: 000200784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N5O3P
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: -1230.01140063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4864 0.5563 -0.1124 0.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0843 -115.6184 -111.3870 -11.5390 -7.3214 -4.7105

JOB |

Energies

Energy Value Units
SCF Done: -1230.01135686 Eh
Zero-point correction 0.266793 Eh
Thermal correction to Energy 0.287594 Eh
Thermal correction to Enthalpy 0.288538 Eh
Thermal correction to Gibbs Free Energy 0.215042 Eh
Sum of electronic and zero-point Energies -1229.744564 Eh
Sum of electronic and thermal Energies -1229.723763 Eh
Sum of electronic and thermal Enthalpies -1229.722819 Eh
Sum of electronic and thermal Free Energies -1229.796314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4658 0.5314 -0.2439 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2465 -116.7739 -110.1462 -12.5613 -5.2729 -3.9693

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