GENERAL INFO

Title: 000225504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N6O3
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: -711.649350149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4348 -1.3690 -0.9917 2.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7958 -84.5577 -79.0536 -0.5217 -3.4051 9.9230

JOB |

Energies

Energy Value Units
SCF Done: -711.649364395 Eh
Zero-point correction 0.173228 Eh
Thermal correction to Energy 0.188087 Eh
Thermal correction to Enthalpy 0.189031 Eh
Thermal correction to Gibbs Free Energy 0.128953 Eh
Sum of electronic and zero-point Energies -711.476136 Eh
Sum of electronic and thermal Energies -711.461277 Eh
Sum of electronic and thermal Enthalpies -711.460333 Eh
Sum of electronic and thermal Free Energies -711.520412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4888 -0.5348 -1.5182 2.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0345 -92.3754 -71.0197 3.0087 -3.8844 0.8407

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