GENERAL INFO

Title: 000246462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O
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: -644.764556237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7753 -6.2150 1.7227 11.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3148 -73.9102 -85.8552 -20.2526 2.5778 0.3813

JOB |

Energies

Energy Value Units
SCF Done: -644.764565887 Eh
Zero-point correction 0.231048 Eh
Thermal correction to Energy 0.244064 Eh
Thermal correction to Enthalpy 0.245008 Eh
Thermal correction to Gibbs Free Energy 0.190778 Eh
Sum of electronic and zero-point Energies -644.533517 Eh
Sum of electronic and thermal Energies -644.520502 Eh
Sum of electronic and thermal Enthalpies -644.519558 Eh
Sum of electronic and thermal Free Energies -644.573788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7118 6.3248 -1.6813 11.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0500 -74.9297 -85.7602 21.7168 -2.6458 0.0625

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