GENERAL INFO

Title: 000271884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7N3O
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: -357.528615217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6041 5.9280 -0.0002 5.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5570 -40.6012 -43.8818 6.8990 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -357.528613193 Eh
Zero-point correction 0.109103 Eh
Thermal correction to Energy 0.117441 Eh
Thermal correction to Enthalpy 0.118385 Eh
Thermal correction to Gibbs Free Energy 0.076055 Eh
Sum of electronic and zero-point Energies -357.419510 Eh
Sum of electronic and thermal Energies -357.411172 Eh
Sum of electronic and thermal Enthalpies -357.410228 Eh
Sum of electronic and thermal Free Energies -357.452558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 -5.9421 0.0002 5.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2128 -41.7907 -43.8818 -6.7427 0.0010 -0.0004

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