GENERAL INFO

Title: 000251132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O5
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: -1075.47510120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5735 -2.5699 0.5614 4.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5287 -132.0505 -125.9205 0.8212 -11.4701 -1.9495

JOB |

Energies

Energy Value Units
SCF Done: -1075.47498714 Eh
Zero-point correction 0.248217 Eh
Thermal correction to Energy 0.267695 Eh
Thermal correction to Enthalpy 0.268640 Eh
Thermal correction to Gibbs Free Energy 0.200138 Eh
Sum of electronic and zero-point Energies -1075.226770 Eh
Sum of electronic and thermal Energies -1075.207292 Eh
Sum of electronic and thermal Enthalpies -1075.206347 Eh
Sum of electronic and thermal Free Energies -1075.274849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9235 2.0017 -0.5411 4.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7865 -131.7770 -125.6834 0.1342 11.2834 -0.1184

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