GENERAL INFO

Title: 000216109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N5O
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: -699.945536005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 4.3324 2.2603 4.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9600 -86.4082 -89.4293 6.9199 7.2693 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -699.945563367 Eh
Zero-point correction 0.246327 Eh
Thermal correction to Energy 0.260889 Eh
Thermal correction to Enthalpy 0.261833 Eh
Thermal correction to Gibbs Free Energy 0.204401 Eh
Sum of electronic and zero-point Energies -699.699236 Eh
Sum of electronic and thermal Energies -699.684675 Eh
Sum of electronic and thermal Enthalpies -699.683731 Eh
Sum of electronic and thermal Free Energies -699.741162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7627 4.8202 0.7975 4.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1432 -86.4767 -88.6096 9.0252 4.6226 0.2404

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