GENERAL INFO

Title: 000251919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N5O
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: -662.003643913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4072 -0.3802 0.8375 7.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0646 -80.2919 -83.9696 8.7520 1.7336 -7.4306

JOB |

Energies

Energy Value Units
SCF Done: -662.003647555 Eh
Zero-point correction 0.241960 Eh
Thermal correction to Energy 0.256468 Eh
Thermal correction to Enthalpy 0.257412 Eh
Thermal correction to Gibbs Free Energy 0.199264 Eh
Sum of electronic and zero-point Energies -661.761688 Eh
Sum of electronic and thermal Energies -661.747180 Eh
Sum of electronic and thermal Enthalpies -661.746236 Eh
Sum of electronic and thermal Free Energies -661.804384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4196 -0.4424 -0.6845 7.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0928 -84.8150 -78.2333 -10.9813 2.6035 -6.8096

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