GENERAL INFO

Title: 000251396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5
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: -583.183807114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1473 -6.2672 -0.7852 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5968 -74.3538 -76.1581 -11.0543 -0.0999 -1.3265

JOB |

Energies

Energy Value Units
SCF Done: -583.183817428 Eh
Zero-point correction 0.168329 Eh
Thermal correction to Energy 0.179666 Eh
Thermal correction to Enthalpy 0.180610 Eh
Thermal correction to Gibbs Free Energy 0.130781 Eh
Sum of electronic and zero-point Energies -583.015488 Eh
Sum of electronic and thermal Energies -583.004152 Eh
Sum of electronic and thermal Enthalpies -583.003208 Eh
Sum of electronic and thermal Free Energies -583.053037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1209 4.2756 0.0150 6.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7972 -80.4234 -75.8867 -0.7561 0.0658 -0.0171

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