GENERAL INFO

Title: 000025591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 5 O 3
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: -656.308767364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8881 -1.4292 0.5054 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1848 -69.3039 -68.2896 13.8542 -2.3652 -0.2406

JOB |

Energies

Energy Value Units
SCF Done: -656.308803374 Eh
Zero-point correction 0.154925 Eh
Thermal correction to Energy 0.167550 Eh
Thermal correction to Enthalpy 0.168494 Eh
Thermal correction to Gibbs Free Energy 0.114641 Eh
Sum of electronic and zero-point Energies -656.153878 Eh
Sum of electronic and thermal Energies -656.141254 Eh
Sum of electronic and thermal Enthalpies -656.140309 Eh
Sum of electronic and thermal Free Energies -656.194162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7690 -1.6904 0.3378 3.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0963 -71.3496 -68.3738 15.3272 -0.8578 -0.2603

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