GENERAL INFO

Title: 000160946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 2
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: -470.670025373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6545 0.0416 -0.7118 0.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5471 -61.0617 -50.6014 10.8772 -2.9826 -1.2090

JOB |

Energies

Energy Value Units
SCF Done: -470.670020438 Eh
Zero-point correction 0.119613 Eh
Thermal correction to Energy 0.128578 Eh
Thermal correction to Enthalpy 0.129522 Eh
Thermal correction to Gibbs Free Energy 0.085271 Eh
Sum of electronic and zero-point Energies -470.550408 Eh
Sum of electronic and thermal Energies -470.541443 Eh
Sum of electronic and thermal Enthalpies -470.540498 Eh
Sum of electronic and thermal Free Energies -470.584749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6715 -0.0890 -0.6915 0.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5737 -63.9310 -50.7355 7.8308 -3.2528 0.0679

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