GENERAL INFO

Title: 000079076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 7
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: -752.886943159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9114 -2.8774 -0.4744 3.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5053 -75.6794 -66.8903 4.3121 1.7349 3.2534

JOB |

Energies

Energy Value Units
SCF Done: -752.886943338 Eh
Zero-point correction 0.115922 Eh
Thermal correction to Energy 0.128690 Eh
Thermal correction to Enthalpy 0.129634 Eh
Thermal correction to Gibbs Free Energy 0.074239 Eh
Sum of electronic and zero-point Energies -752.771021 Eh
Sum of electronic and thermal Energies -752.758254 Eh
Sum of electronic and thermal Enthalpies -752.757309 Eh
Sum of electronic and thermal Free Energies -752.812704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8742 2.9137 0.3954 3.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6236 -75.4001 -67.0936 -4.3024 -1.5995 3.3532

Report data Creative Commons License
This HTML file Creative Commons License