GENERAL INFO

Title: 000258297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161125
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: -813.200753407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9652 6.1775 -0.7780 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4853 -103.8487 -100.4187 10.7775 -0.2681 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -813.200741359 Eh
Zero-point correction 0.258615 Eh
Thermal correction to Energy 0.273701 Eh
Thermal correction to Enthalpy 0.274645 Eh
Thermal correction to Gibbs Free Energy 0.215662 Eh
Sum of electronic and zero-point Energies -812.942127 Eh
Sum of electronic and thermal Energies -812.927040 Eh
Sum of electronic and thermal Enthalpies -812.926096 Eh
Sum of electronic and thermal Free Energies -812.985080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0432 -6.1746 -0.5729 6.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1565 -103.6029 -100.3704 11.4655 -0.1510 -0.0880

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