GENERAL INFO

Title: 000000504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 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: -301.065571580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4615 -2.2162 -0.0003 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9491 -26.6556 -34.4059 -3.7697 0.0007 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -301.065573866 Eh
Zero-point correction 0.073334 Eh
Thermal correction to Energy 0.078111 Eh
Thermal correction to Enthalpy 0.079056 Eh
Thermal correction to Gibbs Free Energy 0.045287 Eh
Sum of electronic and zero-point Energies -300.992240 Eh
Sum of electronic and thermal Energies -300.987462 Eh
Sum of electronic and thermal Enthalpies -300.986518 Eh
Sum of electronic and thermal Free Energies -301.020287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5324 -2.1678 -0.0003 2.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5755 -27.0087 -34.4059 -4.4640 0.0004 0.0021

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