GENERAL INFO

Title: 000021981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 O 4
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: -636.864572453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6078 0.0001 3.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7350 -62.5303 -59.6462 -0.0007 -0.2742 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -636.864573020 Eh
Zero-point correction 0.117350 Eh
Thermal correction to Energy 0.127558 Eh
Thermal correction to Enthalpy 0.128502 Eh
Thermal correction to Gibbs Free Energy 0.080225 Eh
Sum of electronic and zero-point Energies -636.747223 Eh
Sum of electronic and thermal Energies -636.737015 Eh
Sum of electronic and thermal Enthalpies -636.736071 Eh
Sum of electronic and thermal Free Energies -636.784348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.6078 0.0001 3.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7367 -62.5188 -59.6444 0.0000 -0.0976 0.0000

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