GENERAL INFO

Title: 000188202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 6 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: -1129.49919516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9453 -2.7366 -5.7654 7.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5315 -146.1954 -125.8809 7.3585 2.6678 -5.3800

JOB |

Energies

Energy Value Units
SCF Done: -1129.49917851 Eh
Zero-point correction 0.241816 Eh
Thermal correction to Energy 0.263417 Eh
Thermal correction to Enthalpy 0.264361 Eh
Thermal correction to Gibbs Free Energy 0.187424 Eh
Sum of electronic and zero-point Energies -1129.257362 Eh
Sum of electronic and thermal Energies -1129.235761 Eh
Sum of electronic and thermal Enthalpies -1129.234817 Eh
Sum of electronic and thermal Free Energies -1129.311754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4275 3.2285 5.2185 7.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4255 -146.4509 -125.3631 -7.7648 -1.1324 -5.0783

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