GENERAL INFO

Title: 000235444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.812832236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 -1.3201 -0.3870 1.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6229 -88.7182 -88.4485 3.3978 5.8925 1.5718

JOB |

Energies

Energy Value Units
SCF Done: -698.812834676 Eh
Zero-point correction 0.223794 Eh
Thermal correction to Energy 0.238246 Eh
Thermal correction to Enthalpy 0.239190 Eh
Thermal correction to Gibbs Free Energy 0.181820 Eh
Sum of electronic and zero-point Energies -698.589041 Eh
Sum of electronic and thermal Energies -698.574589 Eh
Sum of electronic and thermal Enthalpies -698.573645 Eh
Sum of electronic and thermal Free Energies -698.631014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 -1.2425 -0.5467 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2810 -89.7266 -88.1355 2.6373 6.3251 1.0579

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