GENERAL INFO

Title: 000030819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20613
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: -1196.39392749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9802 0.5442 1.4652 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3205 -93.5199 -110.2788 -14.1652 11.2242 7.1655

JOB |

Energies

Energy Value Units
SCF Done: -1196.39392237 Eh
Zero-point correction 0.208955 Eh
Thermal correction to Energy 0.227912 Eh
Thermal correction to Enthalpy 0.228856 Eh
Thermal correction to Gibbs Free Energy 0.158551 Eh
Sum of electronic and zero-point Energies -1196.184967 Eh
Sum of electronic and thermal Energies -1196.166011 Eh
Sum of electronic and thermal Enthalpies -1196.165066 Eh
Sum of electronic and thermal Free Energies -1196.235371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9714 -0.5636 1.4692 2.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1068 -93.2620 -110.1035 -14.0057 -10.5606 -7.0299

Report data Creative Commons License
This HTML file Creative Commons License