GENERAL INFO

Title: 000231426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140093
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: -584.437257835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7394 -7.0269 -0.0045 9.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8509 -67.1576 -78.3021 6.2844 -0.0286 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -584.437243515 Eh
Zero-point correction 0.191291 Eh
Thermal correction to Energy 0.202530 Eh
Thermal correction to Enthalpy 0.203474 Eh
Thermal correction to Gibbs Free Energy 0.154215 Eh
Sum of electronic and zero-point Energies -584.245952 Eh
Sum of electronic and thermal Energies -584.234714 Eh
Sum of electronic and thermal Enthalpies -584.233770 Eh
Sum of electronic and thermal Free Energies -584.283029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4001 7.2910 -0.0163 9.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0307 -69.2881 -78.3022 8.8242 0.0092 -0.0241

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