GENERAL INFO

Title: 000171407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105663
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: -432.625882379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3562 -4.8427 -0.0057 7.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9828 -49.2943 -46.4688 -1.5408 0.0054 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -432.625881970 Eh
Zero-point correction 0.112259 Eh
Thermal correction to Energy 0.120866 Eh
Thermal correction to Enthalpy 0.121810 Eh
Thermal correction to Gibbs Free Energy 0.078528 Eh
Sum of electronic and zero-point Energies -432.513623 Eh
Sum of electronic and thermal Energies -432.505016 Eh
Sum of electronic and thermal Enthalpies -432.504072 Eh
Sum of electronic and thermal Free Energies -432.547354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3481 4.8517 0.0084 7.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9948 -49.8159 -46.4689 0.7910 0.0012 -0.0131

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