GENERAL INFO

Title: 000221087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5
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: -623.688161784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5763 -1.8720 -0.0195 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0849 -86.8898 -84.6981 6.6391 0.0605 0.0485

JOB |

Energies

Energy Value Units
SCF Done: -623.688161561 Eh
Zero-point correction 0.219646 Eh
Thermal correction to Energy 0.233212 Eh
Thermal correction to Enthalpy 0.234156 Eh
Thermal correction to Gibbs Free Energy 0.177757 Eh
Sum of electronic and zero-point Energies -623.468515 Eh
Sum of electronic and thermal Energies -623.454950 Eh
Sum of electronic and thermal Enthalpies -623.454005 Eh
Sum of electronic and thermal Free Energies -623.510404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5751 -1.8736 -0.0139 3.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7820 -87.0388 -84.6984 6.2910 0.0539 0.0706

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