GENERAL INFO

Title: 000296007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4O
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: -642.312740295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0078 -6.0030 0.7947 6.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7609 -81.2081 -76.9505 26.1105 -14.6781 -4.0262

JOB |

Energies

Energy Value Units
SCF Done: -642.312740709 Eh
Zero-point correction 0.182418 Eh
Thermal correction to Energy 0.196162 Eh
Thermal correction to Enthalpy 0.197106 Eh
Thermal correction to Gibbs Free Energy 0.141202 Eh
Sum of electronic and zero-point Energies -642.130323 Eh
Sum of electronic and thermal Energies -642.116579 Eh
Sum of electronic and thermal Enthalpies -642.115634 Eh
Sum of electronic and thermal Free Energies -642.171538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8313 5.1634 -3.2690 6.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2038 -77.5763 -83.7273 29.9547 -6.1022 3.9198

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