GENERAL INFO

Title: 000217824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O2
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: -813.193283219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6444 -5.5896 -2.4431 6.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1646 -91.2488 -99.9426 11.1482 8.8276 -2.0236

JOB |

Energies

Energy Value Units
SCF Done: -813.193363680 Eh
Zero-point correction 0.256250 Eh
Thermal correction to Energy 0.272851 Eh
Thermal correction to Enthalpy 0.273796 Eh
Thermal correction to Gibbs Free Energy 0.210957 Eh
Sum of electronic and zero-point Energies -812.937113 Eh
Sum of electronic and thermal Energies -812.920512 Eh
Sum of electronic and thermal Enthalpies -812.919568 Eh
Sum of electronic and thermal Free Energies -812.982407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9921 -5.7619 -1.6578 6.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3169 -95.4542 -99.1815 12.3139 7.2177 -3.7409

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