GENERAL INFO

Title: 000078700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 6 O 2
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: -674.674850295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.0827 0.0004 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4552 -44.2094 -79.2676 0.0007 -0.3149 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -674.674850294 Eh
Zero-point correction 0.175229 Eh
Thermal correction to Energy 0.187774 Eh
Thermal correction to Enthalpy 0.188718 Eh
Thermal correction to Gibbs Free Energy 0.136039 Eh
Sum of electronic and zero-point Energies -674.499621 Eh
Sum of electronic and thermal Energies -674.487076 Eh
Sum of electronic and thermal Enthalpies -674.486132 Eh
Sum of electronic and thermal Free Energies -674.538811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0827 0.0004 3.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4552 -44.8538 -79.2676 0.0003 0.3149 -0.0063

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