GENERAL INFO

Title: 000084055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 O 7 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: -1421.37934080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4256 3.3724 1.0605 4.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9574 -114.7768 -137.6150 -17.8498 -10.7985 1.5388

JOB |

Energies

Energy Value Units
SCF Done: -1421.37935547 Eh
Zero-point correction 0.277787 Eh
Thermal correction to Energy 0.299023 Eh
Thermal correction to Enthalpy 0.299968 Eh
Thermal correction to Gibbs Free Energy 0.228259 Eh
Sum of electronic and zero-point Energies -1421.101569 Eh
Sum of electronic and thermal Energies -1421.080332 Eh
Sum of electronic and thermal Enthalpies -1421.079388 Eh
Sum of electronic and thermal Free Energies -1421.151096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3666 -3.4303 -1.0060 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1473 -114.9169 -137.0633 18.7493 11.8136 1.7925

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