GENERAL INFO

Title: 000035107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -583.503093072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1958 0.9831 0.0051 3.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9590 -57.1900 -72.7750 -7.7581 0.0151 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -583.503091203 Eh
Zero-point correction 0.183914 Eh
Thermal correction to Energy 0.196407 Eh
Thermal correction to Enthalpy 0.197351 Eh
Thermal correction to Gibbs Free Energy 0.144290 Eh
Sum of electronic and zero-point Energies -583.319177 Eh
Sum of electronic and thermal Energies -583.306684 Eh
Sum of electronic and thermal Enthalpies -583.305740 Eh
Sum of electronic and thermal Free Energies -583.358801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2112 -0.9317 -0.0051 3.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8387 -56.8692 -72.7749 7.6098 -0.0161 0.0036

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