GENERAL INFO

Title: 000248010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150847
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: -887.183660785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7438 0.2743 -1.1511 1.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5332 -113.6513 -105.8757 -14.6206 1.9997 7.8759

JOB |

Energies

Energy Value Units
SCF Done: -887.183673001 Eh
Zero-point correction 0.240300 Eh
Thermal correction to Energy 0.256035 Eh
Thermal correction to Enthalpy 0.256979 Eh
Thermal correction to Gibbs Free Energy 0.196187 Eh
Sum of electronic and zero-point Energies -886.943373 Eh
Sum of electronic and thermal Energies -886.927638 Eh
Sum of electronic and thermal Enthalpies -886.926694 Eh
Sum of electronic and thermal Free Energies -886.987486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5962 -1.1982 -0.4033 1.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6379 -119.8061 -105.9701 -3.6660 6.1200 8.2864

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