GENERAL INFO

Title: 000099496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1074.12655673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8513 5.3626 1.9139 8.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0126 -122.7070 -117.6432 -11.6300 -10.9398 3.4280

JOB |

Energies

Energy Value Units
SCF Done: -1074.12654986 Eh
Zero-point correction 0.228132 Eh
Thermal correction to Energy 0.245928 Eh
Thermal correction to Enthalpy 0.246873 Eh
Thermal correction to Gibbs Free Energy 0.181601 Eh
Sum of electronic and zero-point Energies -1073.898417 Eh
Sum of electronic and thermal Energies -1073.880621 Eh
Sum of electronic and thermal Enthalpies -1073.879677 Eh
Sum of electronic and thermal Free Energies -1073.944949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7977 -5.5306 1.5657 8.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3653 -121.8972 -118.1250 -11.1404 10.1596 -3.8197

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