GENERAL INFO

Title: 000154929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.378995475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3576 0.3537 0.4852 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3069 -58.5509 -57.2359 4.7810 1.7652 -0.3260

JOB |

Energies

Energy Value Units
SCF Done: -659.378985197 Eh
Zero-point correction 0.143452 Eh
Thermal correction to Energy 0.156706 Eh
Thermal correction to Enthalpy 0.157650 Eh
Thermal correction to Gibbs Free Energy 0.102559 Eh
Sum of electronic and zero-point Energies -659.235533 Eh
Sum of electronic and thermal Energies -659.222279 Eh
Sum of electronic and thermal Enthalpies -659.221335 Eh
Sum of electronic and thermal Free Energies -659.276426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 0.2749 0.1095 2.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7280 -59.4372 -57.1633 0.2429 -0.8449 0.0543

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