GENERAL INFO

Title: 000284824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4
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: -568.400226358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 2.9287 0.4133 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9386 -66.3135 -79.4270 5.9011 0.7606 2.4371

JOB |

Energies

Energy Value Units
SCF Done: -568.400228937 Eh
Zero-point correction 0.203289 Eh
Thermal correction to Energy 0.215858 Eh
Thermal correction to Enthalpy 0.216802 Eh
Thermal correction to Gibbs Free Energy 0.165188 Eh
Sum of electronic and zero-point Energies -568.196940 Eh
Sum of electronic and thermal Energies -568.184371 Eh
Sum of electronic and thermal Enthalpies -568.183427 Eh
Sum of electronic and thermal Free Energies -568.235041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 -2.9556 -0.1080 2.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8929 -66.4291 -79.7978 -5.7899 0.0730 0.7559

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