GENERAL INFO

Title: 000250743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155576
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: -813.249160767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 -0.1436 0.5212 0.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9319 -108.1697 -98.7589 -4.6132 -0.6313 0.4075

JOB |

Energies

Energy Value Units
SCF Done: -813.249157119 Eh
Zero-point correction 0.254811 Eh
Thermal correction to Energy 0.272091 Eh
Thermal correction to Enthalpy 0.273035 Eh
Thermal correction to Gibbs Free Energy 0.207615 Eh
Sum of electronic and zero-point Energies -812.994346 Eh
Sum of electronic and thermal Energies -812.977066 Eh
Sum of electronic and thermal Enthalpies -812.976122 Eh
Sum of electronic and thermal Free Energies -813.041542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8129 -0.1362 0.5261 0.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8328 -108.1860 -98.8035 -4.6215 -0.5954 0.4337

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