GENERAL INFO

Title: 000258591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O2
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: -810.805825986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4925 0.6337 0.8546 3.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3671 -100.8589 -102.2166 12.8078 -1.7137 4.1190

JOB |

Energies

Energy Value Units
SCF Done: -810.805897583 Eh
Zero-point correction 0.212294 Eh
Thermal correction to Energy 0.226271 Eh
Thermal correction to Enthalpy 0.227215 Eh
Thermal correction to Gibbs Free Energy 0.170896 Eh
Sum of electronic and zero-point Energies -810.593603 Eh
Sum of electronic and thermal Energies -810.579627 Eh
Sum of electronic and thermal Enthalpies -810.578683 Eh
Sum of electronic and thermal Free Energies -810.635002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5039 0.1453 1.0141 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7441 -104.6964 -98.6944 11.8468 3.9145 2.8630

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