GENERAL INFO

Title: 000000255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 2 O 8 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: -1513.57252984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 5.5617 -1.5216 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2605 -136.6812 -136.5793 3.9384 -4.4995 3.6238

JOB |

Energies

Energy Value Units
SCF Done: -1513.57251511 Eh
Zero-point correction 0.205802 Eh
Thermal correction to Energy 0.227101 Eh
Thermal correction to Enthalpy 0.228045 Eh
Thermal correction to Gibbs Free Energy 0.150570 Eh
Sum of electronic and zero-point Energies -1513.366713 Eh
Sum of electronic and thermal Energies -1513.345414 Eh
Sum of electronic and thermal Enthalpies -1513.344470 Eh
Sum of electronic and thermal Free Energies -1513.421945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5128 5.6318 -1.2578 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4684 -138.3933 -135.9459 4.1895 -1.8564 3.4681

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