GENERAL INFO

Title: 000175787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 1
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: -682.784215677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 5.5310 0.1276 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0259 -102.6303 -88.9389 13.4548 0.2812 -0.4989

JOB |

Energies

Energy Value Units
SCF Done: -682.784217402 Eh
Zero-point correction 0.231808 Eh
Thermal correction to Energy 0.247866 Eh
Thermal correction to Enthalpy 0.248810 Eh
Thermal correction to Gibbs Free Energy 0.187624 Eh
Sum of electronic and zero-point Energies -682.552409 Eh
Sum of electronic and thermal Energies -682.536352 Eh
Sum of electronic and thermal Enthalpies -682.535407 Eh
Sum of electronic and thermal Free Energies -682.596593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6444 -5.5400 0.0565 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7604 -103.4508 -88.9208 -13.2503 0.2146 -0.0283

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