GENERAL INFO

Title: 000135652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 2
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: -627.701308579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0705 3.6453 0.7514 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3750 -75.4774 -74.9196 8.8293 -3.2255 0.9570

JOB |

Energies

Energy Value Units
SCF Done: -627.701337423 Eh
Zero-point correction 0.232499 Eh
Thermal correction to Energy 0.246297 Eh
Thermal correction to Enthalpy 0.247241 Eh
Thermal correction to Gibbs Free Energy 0.192385 Eh
Sum of electronic and zero-point Energies -627.468838 Eh
Sum of electronic and thermal Energies -627.455041 Eh
Sum of electronic and thermal Enthalpies -627.454096 Eh
Sum of electronic and thermal Free Energies -627.508953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2487 3.5506 -0.6897 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4520 -76.4483 -74.9976 -10.1429 -3.5395 -1.2033

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