GENERAL INFO

Title: 000277944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O10
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: -1296.28467390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7786 1.4661 -5.0597 5.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0287 -143.5176 -134.2082 3.2485 -4.8238 -8.6859

JOB |

Energies

Energy Value Units
SCF Done: -1296.28473263 Eh
Zero-point correction 0.198442 Eh
Thermal correction to Energy 0.219725 Eh
Thermal correction to Enthalpy 0.220669 Eh
Thermal correction to Gibbs Free Energy 0.145062 Eh
Sum of electronic and zero-point Energies -1296.086290 Eh
Sum of electronic and thermal Energies -1296.065008 Eh
Sum of electronic and thermal Enthalpies -1296.064064 Eh
Sum of electronic and thermal Free Energies -1296.139671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0373 -0.7748 -5.5420 5.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0474 -145.8141 -130.5745 2.8583 4.2393 7.0560

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