GENERAL INFO

Title: 000219822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O
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: -682.786414367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 4.7799 0.3835 5.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0513 -82.7578 -95.0415 -25.5428 -1.0208 0.3542

JOB |

Energies

Energy Value Units
SCF Done: -682.786397506 Eh
Zero-point correction 0.232993 Eh
Thermal correction to Energy 0.248800 Eh
Thermal correction to Enthalpy 0.249744 Eh
Thermal correction to Gibbs Free Energy 0.188517 Eh
Sum of electronic and zero-point Energies -682.553404 Eh
Sum of electronic and thermal Energies -682.537597 Eh
Sum of electronic and thermal Enthalpies -682.536653 Eh
Sum of electronic and thermal Free Energies -682.597881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7523 -4.8303 0.0216 5.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4323 -83.3986 -95.0429 -25.1229 -0.0555 -0.0153

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