GENERAL INFO

Title: 000287229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O
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: -735.709522604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0165 -3.1490 0.0001 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7948 -103.5587 -92.1785 16.1967 0.0073 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -735.709523894 Eh
Zero-point correction 0.203424 Eh
Thermal correction to Energy 0.218580 Eh
Thermal correction to Enthalpy 0.219524 Eh
Thermal correction to Gibbs Free Energy 0.159201 Eh
Sum of electronic and zero-point Energies -735.506100 Eh
Sum of electronic and thermal Energies -735.490944 Eh
Sum of electronic and thermal Enthalpies -735.490000 Eh
Sum of electronic and thermal Free Energies -735.550323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9904 -3.1656 0.0037 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4007 -103.3087 -92.1786 15.5764 -0.0183 0.0041

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