GENERAL INFO

Title: 000278798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2
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: -811.955909834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0315 -3.8037 0.9068 10.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4739 -89.8701 -96.2053 -3.6096 -8.6907 2.6370

JOB |

Energies

Energy Value Units
SCF Done: -811.955922370 Eh
Zero-point correction 0.234026 Eh
Thermal correction to Energy 0.249110 Eh
Thermal correction to Enthalpy 0.250054 Eh
Thermal correction to Gibbs Free Energy 0.190112 Eh
Sum of electronic and zero-point Energies -811.721896 Eh
Sum of electronic and thermal Energies -811.706812 Eh
Sum of electronic and thermal Enthalpies -811.705868 Eh
Sum of electronic and thermal Free Energies -811.765810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0085 3.8389 -1.0100 10.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2420 -89.6793 -96.9280 5.9155 9.7680 1.7104

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