GENERAL INFO

Title: 000000295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 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: -1528.30460820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9500 14.3646 0.6742 17.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4163 -142.4700 -137.6069 16.1967 14.1541 6.6699

JOB |

Energies

Energy Value Units
SCF Done: -1528.30454890 Eh
Zero-point correction 0.243883 Eh
Thermal correction to Energy 0.265056 Eh
Thermal correction to Enthalpy 0.266001 Eh
Thermal correction to Gibbs Free Energy 0.192752 Eh
Sum of electronic and zero-point Energies -1528.060666 Eh
Sum of electronic and thermal Energies -1528.039492 Eh
Sum of electronic and thermal Enthalpies -1528.038548 Eh
Sum of electronic and thermal Free Energies -1528.111797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9434 13.3289 5.4095 17.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7416 -140.0340 -142.1929 -25.2942 3.6478 -8.3207

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