GENERAL INFO

Title: 000000503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -432.719330091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5691 5.1198 -3.2361 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6569 -48.2143 -46.9668 -9.4349 6.3254 1.1026

JOB |

Energies

Energy Value Units
SCF Done: -432.719324892 Eh
Zero-point correction 0.115507 Eh
Thermal correction to Energy 0.124798 Eh
Thermal correction to Enthalpy 0.125742 Eh
Thermal correction to Gibbs Free Energy 0.080236 Eh
Sum of electronic and zero-point Energies -432.603818 Eh
Sum of electronic and thermal Energies -432.594527 Eh
Sum of electronic and thermal Enthalpies -432.593583 Eh
Sum of electronic and thermal Free Energies -432.639089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 -6.0481 -0.7004 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9992 -49.3552 -45.8666 -11.5480 -2.0532 1.7667

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