GENERAL INFO

Title: 000012583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 5 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: -465.748562017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 11.5277 0.0004 11.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6011 -50.9655 -54.3786 0.0040 0.0022 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -465.748562017 Eh
Zero-point correction 0.099744 Eh
Thermal correction to Energy 0.108397 Eh
Thermal correction to Enthalpy 0.109341 Eh
Thermal correction to Gibbs Free Energy 0.065873 Eh
Sum of electronic and zero-point Energies -465.648818 Eh
Sum of electronic and thermal Energies -465.640165 Eh
Sum of electronic and thermal Enthalpies -465.639221 Eh
Sum of electronic and thermal Free Energies -465.682689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -11.5277 0.0004 11.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6011 -53.7136 -54.3786 -0.0001 -0.0022 -0.0014

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