GENERAL INFO

Title: 000283568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.58899614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.2954 2.5251 -0.9804 18.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0387 -106.0719 -106.0443 6.7215 14.5234 1.0464

JOB |

Energies

Energy Value Units
SCF Done: -1001.58894274 Eh
Zero-point correction 0.272095 Eh
Thermal correction to Energy 0.290036 Eh
Thermal correction to Enthalpy 0.290980 Eh
Thermal correction to Gibbs Free Energy 0.226875 Eh
Sum of electronic and zero-point Energies -1001.316848 Eh
Sum of electronic and thermal Energies -1001.298907 Eh
Sum of electronic and thermal Enthalpies -1001.297963 Eh
Sum of electronic and thermal Free Energies -1001.362067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0280 3.9888 1.0759 18.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4053 -106.5066 -106.2253 -0.1422 14.5460 -2.0909

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