GENERAL INFO

Title: 000253290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4
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: -529.138424040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2539 6.3904 0.8145 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7543 -72.1688 -73.2889 -12.9792 -1.9862 1.6424

JOB |

Energies

Energy Value Units
SCF Done: -529.138408201 Eh
Zero-point correction 0.173662 Eh
Thermal correction to Energy 0.184734 Eh
Thermal correction to Enthalpy 0.185678 Eh
Thermal correction to Gibbs Free Energy 0.137508 Eh
Sum of electronic and zero-point Energies -528.964746 Eh
Sum of electronic and thermal Energies -528.953674 Eh
Sum of electronic and thermal Enthalpies -528.952730 Eh
Sum of electronic and thermal Free Energies -529.000900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 6.5728 0.7813 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5432 -76.0285 -73.2368 -11.9760 -2.2002 1.5615

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