GENERAL INFO

Title: 000278796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O3
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: -887.094189613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8587 -2.0624 1.3220 11.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7567 -107.1884 -97.6201 -0.1111 6.2034 -5.5004

JOB |

Energies

Energy Value Units
SCF Done: -887.094192347 Eh
Zero-point correction 0.237428 Eh
Thermal correction to Energy 0.253859 Eh
Thermal correction to Enthalpy 0.254803 Eh
Thermal correction to Gibbs Free Energy 0.191492 Eh
Sum of electronic and zero-point Energies -886.856764 Eh
Sum of electronic and thermal Energies -886.840334 Eh
Sum of electronic and thermal Enthalpies -886.839389 Eh
Sum of electronic and thermal Free Energies -886.902700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8199 2.1735 1.4557 11.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8101 -107.0880 -97.3468 0.5833 -5.6886 5.7140

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