GENERAL INFO

Title: 000078224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 3 O 1
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: -318.300418625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8535 -2.7464 0.7883 8.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9882 -28.3970 -37.6043 1.6658 -2.6654 0.8737

JOB |

Energies

Energy Value Units
SCF Done: -318.300420578 Eh
Zero-point correction 0.082580 Eh
Thermal correction to Energy 0.089390 Eh
Thermal correction to Enthalpy 0.090334 Eh
Thermal correction to Gibbs Free Energy 0.052297 Eh
Sum of electronic and zero-point Energies -318.217841 Eh
Sum of electronic and thermal Energies -318.211031 Eh
Sum of electronic and thermal Enthalpies -318.210087 Eh
Sum of electronic and thermal Free Energies -318.248124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8255 2.8259 0.7854 8.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5080 -28.8627 -37.5505 2.6182 2.4598 -0.9322

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