GENERAL INFO

Title: 000281168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O3
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: -834.318485076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5913 -1.7698 3.4108 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3360 -103.5704 -100.1926 -6.8724 -11.7683 5.6522

JOB |

Energies

Energy Value Units
SCF Done: -834.318431326 Eh
Zero-point correction 0.268031 Eh
Thermal correction to Energy 0.284839 Eh
Thermal correction to Enthalpy 0.285783 Eh
Thermal correction to Gibbs Free Energy 0.221683 Eh
Sum of electronic and zero-point Energies -834.050400 Eh
Sum of electronic and thermal Energies -834.033593 Eh
Sum of electronic and thermal Enthalpies -834.032649 Eh
Sum of electronic and thermal Free Energies -834.096749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7449 -2.5563 2.7783 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5300 -105.6965 -97.9931 -3.4507 -12.9272 4.3385

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