GENERAL INFO

Title: 000258127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3
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: -886.008478574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5260 -1.3558 -2.1051 6.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8475 -106.8586 -107.0247 -6.7428 8.3968 -2.5982

JOB |

Energies

Energy Value Units
SCF Done: -886.008461223 Eh
Zero-point correction 0.213426 Eh
Thermal correction to Energy 0.230878 Eh
Thermal correction to Enthalpy 0.231823 Eh
Thermal correction to Gibbs Free Energy 0.166190 Eh
Sum of electronic and zero-point Energies -885.795036 Eh
Sum of electronic and thermal Energies -885.777583 Eh
Sum of electronic and thermal Enthalpies -885.776639 Eh
Sum of electronic and thermal Free Energies -885.842271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5177 1.4683 2.0511 6.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2909 -107.7049 -106.9143 5.0038 -8.6577 -2.2503

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