GENERAL INFO

Title: 000280986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176167
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: -642.289105620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9940 5.5770 -0.3712 5.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4097 -86.2930 -83.8235 12.9600 -0.8788 0.6525

JOB |

Energies

Energy Value Units
SCF Done: -642.289112164 Eh
Zero-point correction 0.183273 Eh
Thermal correction to Energy 0.195501 Eh
Thermal correction to Enthalpy 0.196446 Eh
Thermal correction to Gibbs Free Energy 0.142921 Eh
Sum of electronic and zero-point Energies -642.105840 Eh
Sum of electronic and thermal Energies -642.093611 Eh
Sum of electronic and thermal Enthalpies -642.092667 Eh
Sum of electronic and thermal Free Energies -642.146191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4123 -5.6617 0.0071 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8482 -89.9013 -83.7482 10.3116 0.0207 0.0656

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