GENERAL INFO

Title: 000121000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 6 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: -1196.29052009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2634 -2.6387 -3.2707 7.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2004 -97.7828 -108.0056 -0.8598 -13.6973 -4.8948

JOB |

Energies

Energy Value Units
SCF Done: -1196.29048561 Eh
Zero-point correction 0.208064 Eh
Thermal correction to Energy 0.227275 Eh
Thermal correction to Enthalpy 0.228220 Eh
Thermal correction to Gibbs Free Energy 0.157288 Eh
Sum of electronic and zero-point Energies -1196.082422 Eh
Sum of electronic and thermal Energies -1196.063210 Eh
Sum of electronic and thermal Enthalpies -1196.062266 Eh
Sum of electronic and thermal Free Energies -1196.133197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3554 2.9258 2.8161 7.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2743 -99.2884 -106.2970 3.0533 12.4589 -6.3464

Report data Creative Commons License
This HTML file Creative Commons License