GENERAL INFO

Title: 000292466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.436958650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1346 -0.3434 -0.0014 1.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8888 -68.0847 -78.3419 2.0755 0.0033 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -584.436958612 Eh
Zero-point correction 0.189800 Eh
Thermal correction to Energy 0.202517 Eh
Thermal correction to Enthalpy 0.203461 Eh
Thermal correction to Gibbs Free Energy 0.151587 Eh
Sum of electronic and zero-point Energies -584.247159 Eh
Sum of electronic and thermal Energies -584.234442 Eh
Sum of electronic and thermal Enthalpies -584.233497 Eh
Sum of electronic and thermal Free Energies -584.285372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1350 0.3419 0.0014 1.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9847 -68.0749 -78.3419 -2.0822 -0.0034 0.0039

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