GENERAL INFO

Title: 000122271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 1 O 4 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: -929.543849430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0999 1.5524 -1.0488 5.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2707 -76.4822 -74.4111 9.7084 -0.8298 0.6037

JOB |

Energies

Energy Value Units
SCF Done: -929.543905280 Eh
Zero-point correction 0.139646 Eh
Thermal correction to Energy 0.152826 Eh
Thermal correction to Enthalpy 0.153770 Eh
Thermal correction to Gibbs Free Energy 0.099060 Eh
Sum of electronic and zero-point Energies -929.404260 Eh
Sum of electronic and thermal Energies -929.391080 Eh
Sum of electronic and thermal Enthalpies -929.390136 Eh
Sum of electronic and thermal Free Energies -929.444845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0294 -1.8576 0.8732 5.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1448 -76.4235 -74.1701 -7.9635 -2.2534 0.5705

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