GENERAL INFO

Title: 000279584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O3
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: -547.085578366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1712 -0.4946 0.7026 0.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7396 -57.1873 -65.0471 -4.3391 0.6369 -0.9413

JOB |

Energies

Energy Value Units
SCF Done: -547.085571935 Eh
Zero-point correction 0.147702 Eh
Thermal correction to Energy 0.159120 Eh
Thermal correction to Enthalpy 0.160064 Eh
Thermal correction to Gibbs Free Energy 0.108993 Eh
Sum of electronic and zero-point Energies -546.937870 Eh
Sum of electronic and thermal Energies -546.926452 Eh
Sum of electronic and thermal Enthalpies -546.925508 Eh
Sum of electronic and thermal Free Energies -546.976578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1043 -0.5522 -0.6720 0.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4184 -64.2485 -58.7034 2.9770 -1.7749 -0.8281

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