GENERAL INFO

Title: 000277140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6
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: -677.737165866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4625 -4.9117 -0.0716 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7543 -99.2004 -88.4272 -1.5095 -0.3111 -0.4440

JOB |

Energies

Energy Value Units
SCF Done: -677.737164888 Eh
Zero-point correction 0.214922 Eh
Thermal correction to Energy 0.227325 Eh
Thermal correction to Enthalpy 0.228269 Eh
Thermal correction to Gibbs Free Energy 0.175420 Eh
Sum of electronic and zero-point Energies -677.522242 Eh
Sum of electronic and thermal Energies -677.509840 Eh
Sum of electronic and thermal Enthalpies -677.508896 Eh
Sum of electronic and thermal Free Energies -677.561745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4146 4.9248 0.1212 5.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9503 -99.3092 -88.4078 -1.6091 0.3384 -0.0053

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