GENERAL INFO

Title: 000152012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.213280359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9954 -2.3100 -1.3583 4.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8197 -75.0634 -79.7657 -4.3030 3.2420 3.7220

JOB |

Energies

Energy Value Units
SCF Done: -763.213272612 Eh
Zero-point correction 0.188310 Eh
Thermal correction to Energy 0.202798 Eh
Thermal correction to Enthalpy 0.203742 Eh
Thermal correction to Gibbs Free Energy 0.148380 Eh
Sum of electronic and zero-point Energies -763.024962 Eh
Sum of electronic and thermal Energies -763.010475 Eh
Sum of electronic and thermal Enthalpies -763.009531 Eh
Sum of electronic and thermal Free Energies -763.064893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4864 1.6982 1.3878 4.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8554 -75.6366 -79.4430 4.9690 -3.9377 3.5444

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