GENERAL INFO

Title: 000124874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 5
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: -1036.22220253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0295 -4.4133 3.5262 12.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3528 -97.1845 -121.0296 -4.6174 11.5009 2.2812

JOB |

Energies

Energy Value Units
SCF Done: -1036.22218231 Eh
Zero-point correction 0.220349 Eh
Thermal correction to Energy 0.239337 Eh
Thermal correction to Enthalpy 0.240281 Eh
Thermal correction to Gibbs Free Energy 0.172315 Eh
Sum of electronic and zero-point Energies -1036.001833 Eh
Sum of electronic and thermal Energies -1035.982845 Eh
Sum of electronic and thermal Enthalpies -1035.981901 Eh
Sum of electronic and thermal Free Energies -1036.049868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6362 6.1642 -1.5573 12.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3883 -103.5529 -117.1809 15.1687 -7.3798 8.7897

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