GENERAL INFO

Title: 000270246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173737
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: -623.633931730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5460 1.9154 -1.9948 3.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0456 -79.4262 -87.5982 -12.0800 9.3110 -2.1118

JOB |

Energies

Energy Value Units
SCF Done: -623.633904305 Eh
Zero-point correction 0.216547 Eh
Thermal correction to Energy 0.231005 Eh
Thermal correction to Enthalpy 0.231949 Eh
Thermal correction to Gibbs Free Energy 0.174038 Eh
Sum of electronic and zero-point Energies -623.417358 Eh
Sum of electronic and thermal Energies -623.402899 Eh
Sum of electronic and thermal Enthalpies -623.401955 Eh
Sum of electronic and thermal Free Energies -623.459866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4907 2.5213 1.2525 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8852 -79.9106 -87.5399 13.7187 5.1734 -0.4319

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