GENERAL INFO

Title: 000276773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.859419487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7231 -0.0409 0.7800 1.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0883 -92.6679 -79.2453 4.3965 7.7353 -0.6245

JOB |

Energies

Energy Value Units
SCF Done: -698.859427642 Eh
Zero-point correction 0.222577 Eh
Thermal correction to Energy 0.237573 Eh
Thermal correction to Enthalpy 0.238517 Eh
Thermal correction to Gibbs Free Energy 0.180437 Eh
Sum of electronic and zero-point Energies -698.636851 Eh
Sum of electronic and thermal Energies -698.621855 Eh
Sum of electronic and thermal Enthalpies -698.620910 Eh
Sum of electronic and thermal Free Energies -698.678991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7456 0.6563 -0.3153 1.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7435 -81.7571 -90.3233 4.1954 -6.9560 -5.1161

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