GENERAL INFO

Title: 000288296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O
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: -681.577077470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4344 -7.6268 -0.0808 7.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3462 -89.2154 -89.8716 -0.6793 0.2500 -0.0774

JOB |

Energies

Energy Value Units
SCF Done: -681.577075884 Eh
Zero-point correction 0.211499 Eh
Thermal correction to Energy 0.224582 Eh
Thermal correction to Enthalpy 0.225527 Eh
Thermal correction to Gibbs Free Energy 0.170593 Eh
Sum of electronic and zero-point Energies -681.365577 Eh
Sum of electronic and thermal Energies -681.352493 Eh
Sum of electronic and thermal Enthalpies -681.351549 Eh
Sum of electronic and thermal Free Energies -681.406483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4121 7.6284 0.0185 7.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3752 -89.5965 -89.8745 -0.9926 -0.0977 -0.0476

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