GENERAL INFO

Title: 000256009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O2
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: -719.914587168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 0.0171 -0.6772 2.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4212 -98.1978 -86.3339 1.3501 -2.0132 0.6480

JOB |

Energies

Energy Value Units
SCF Done: -719.914711579 Eh
Zero-point correction 0.236551 Eh
Thermal correction to Energy 0.250503 Eh
Thermal correction to Enthalpy 0.251447 Eh
Thermal correction to Gibbs Free Energy 0.196036 Eh
Sum of electronic and zero-point Energies -719.678161 Eh
Sum of electronic and thermal Energies -719.664209 Eh
Sum of electronic and thermal Enthalpies -719.663265 Eh
Sum of electronic and thermal Free Energies -719.718675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2707 0.3416 0.8015 2.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8794 -96.7732 -87.9941 -1.7702 2.2798 3.5687

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