GENERAL INFO

Title: 000000831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1321
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: -659.378984798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1540 -0.4887 -0.5206 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1400 -58.7706 -57.3411 3.7180 1.4465 -0.4918

JOB |

Energies

Energy Value Units
SCF Done: -659.378986390 Eh
Zero-point correction 0.143472 Eh
Thermal correction to Energy 0.156717 Eh
Thermal correction to Enthalpy 0.157662 Eh
Thermal correction to Gibbs Free Energy 0.102627 Eh
Sum of electronic and zero-point Energies -659.235515 Eh
Sum of electronic and thermal Energies -659.222269 Eh
Sum of electronic and thermal Enthalpies -659.221325 Eh
Sum of electronic and thermal Free Energies -659.276360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1942 0.2711 0.1168 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6833 -59.4399 -57.1800 -0.2528 0.8800 -0.0337

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