GENERAL INFO

Title: 000165151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 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: -1366.10457886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8608 4.0338 -2.3783 8.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9442 -129.9280 -122.4610 4.3540 7.5984 2.7810

JOB |

Energies

Energy Value Units
SCF Done: -1366.10453053 Eh
Zero-point correction 0.260528 Eh
Thermal correction to Energy 0.281489 Eh
Thermal correction to Enthalpy 0.282433 Eh
Thermal correction to Gibbs Free Energy 0.208652 Eh
Sum of electronic and zero-point Energies -1365.844003 Eh
Sum of electronic and thermal Energies -1365.823042 Eh
Sum of electronic and thermal Enthalpies -1365.822098 Eh
Sum of electronic and thermal Free Energies -1365.895879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2702 5.0224 2.1115 8.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2175 -130.0424 -123.7277 -4.0443 6.1291 -2.1244

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