GENERAL INFO

Title: 000259808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O5
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: -1092.74698501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7623 0.4604 -3.7311 13.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1801 -103.9767 -121.1989 0.3317 -5.2223 -21.7718

JOB |

Energies

Energy Value Units
SCF Done: -1092.74689820 Eh
Zero-point correction 0.263613 Eh
Thermal correction to Energy 0.283382 Eh
Thermal correction to Enthalpy 0.284326 Eh
Thermal correction to Gibbs Free Energy 0.215799 Eh
Sum of electronic and zero-point Energies -1092.483285 Eh
Sum of electronic and thermal Energies -1092.463516 Eh
Sum of electronic and thermal Enthalpies -1092.462572 Eh
Sum of electronic and thermal Free Energies -1092.531099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3977 -4.0529 -2.6226 13.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4779 -92.3003 -134.7037 -10.1039 4.0555 9.4525

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